4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide

C54H62N2O6S6 — CID 53230666

IUPAC4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2O)Sc2cc(C(C)(C)C)cc(c2NS(=O)(=O)c2ccc(C)cc2)Sc2cc(C(C)(C)C)cc(c2O)S3)cc1
InChIInChI=1S/C54H62N2O6S6/c1-31-15-19-37(20-16-31)67(59,60)55-47-39-23-33(51(3,4)5)24-40(47)64-44-28-36(54(12,13)14)30-46(50(44)58)66-42-26-34(52(6,7)8)25-41(48(42)56-68(61,62)38-21-17-32(2)18-22-38)65-45-29-35(53(9,10)11)27-43(63-39)49(45)57/h15-30,55-58H,1-14H3
InChIKeyPEQQOXLVGOATIR-UHFFFAOYSA-N
MW1027.50 g/mol
LogP15.42
Rot. Bonds6

About 4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide

4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide (PubChem CID 53230666) has the molecular formula C54H62N2O6S6 and a molecular weight of 1027.50 g/mol. Its IUPAC name is 4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide
PubChem CID53230666
Molecular FormulaC54H62N2O6S6
Molecular Weight1027.50 g/mol
Exact Mass1026.29
IUPAC Name4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2O)Sc2cc(C(C)(C)C)cc(c2NS(=O)(=O)c2ccc(C)cc2)Sc2cc(C(C)(C)C)cc(c2O)S3)cc1
InChIInChI=1S/C54H62N2O6S6/c1-31-15-19-37(20-16-31)67(59,60)55-47-39-23-33(51(3,4)5)24-40(47)64-44-28-36(54(12,13)14)30-46(50(44)58)66-42-26-34(52(6,7)8)25-41(48(42)56-68(61,62)38-21-17-32(2)18-22-38)65-45-29-35(53(9,10)11)27-43(63-39)49(45)57/h15-30,55-58H,1-14H3
InChIKeyPEQQOXLVGOATIR-UHFFFAOYSA-N
XLogP15.42
TPSA132.80 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms68
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001027.50
LogP ≤ 515.42
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Analyze 4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

hexane;4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide
CID 139091825
4-methyl-N-(5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-iodo-25-pentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3(28),4,6,9,11,13(27),15,17,19(26),21(25),22-dodecaenyl)benzenesulfonamide
CID 53230665
N-(3-tert-butyl-4-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 800852
N-[2,6-dichloro-4-(1,1,1,2,3,3,3-heptafluoropropan-2-yl)phenyl]-4-methylbenzenesulfonamide
CID 169370068
N-(2-bromo-4-tert-butyl-6-nitrophenyl)-4-methylbenzenesulfonamide
CID 169370316
N-(4-bromo-2-fluoro-6-hydroxyphenyl)-4-methylbenzenesulfonamide
CID 169370617
3-fluoro-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]benzoic acid
CID 169373067
N-(4-bromo-2-hydroxy-6-methylphenyl)-4-methylbenzenesulfonamide
CID 169370170
N-[3-hydroxy-2-[(4-methylphenyl)sulfonylamino]phenyl]-4-methylbenzenesulfonamide
CID 70133555
N-tert-butyl-5-methyl-2-[(4-methylphenyl)sulfonylamino]benzamide
CID 102223921
4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
N-(5-tert-butyl-1H-pyrazol-3-yl)-4-methylbenzenesulfonamide
CID 3830785

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide (CID 53230666) is 4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2c3cc(C(C)(C)C)cc2Sc2cc(C(C)(C)C)cc(c2O)Sc2cc(C(C)(C)C)cc(c2NS(=O)(=O)c2ccc(C)cc2)Sc2cc(C(C)(C)C)cc(c2O)S3)cc1.
What is the InChIKey of 4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide?
The InChIKey is PEQQOXLVGOATIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C54H62N2O6S6/c1-31-15-19-37(20-16-31)67(59,60)55-47-39-23-33(51(3,4)5)24-40(47)64-44-28-36(54(12,13)14)30-46(50(44)58)66-42-26-34(52(6,7)8)25-41(48(42)56-68(61,62)38-21-17-32(2)18-22-38)65-45-29-35(53(9,10)11)27-43(63-39)49(45)57/h15-30,55-58H,1-14H3.
What are the key properties of 4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide?
4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide has a molecular weight of 1027.50 g/mol, XLogP of 15.42, 6 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[5,11,17,23-tetratert-butyl-26,28-dihydroxy-27-[(4-methylphenyl)sulfonylamino]-2,8,14,20-tetrathiapentacyclo[19.3.1.13,7.19,13.115,19]octacosa-1(24),3,5,7(28),9,11,13(27),15(26),16,18,21(25),22-dodecaen-25-yl]benzenesulfonamide is sourced from PubChem (CID 53230666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).