N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

C45H46N2O9S4 — CID 67934363

IUPACN-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(C(C)(CCCO)c3ccc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C45H46N2O9S4/c1-33-7-23-41(24-8-33)57(49,50)46(58(51,52)42-25-9-34(2)10-26-42)39-19-15-37(16-20-39)45(5,31-6-32-48)38-17-21-40(22-18-38)47(59(53,54)43-27-11-35(3)12-28-43)60(55,56)44-29-13-36(4)14-30-44/h7-30,48H,6,31-32H2,1-5H3
InChIKeyNOHIKLKLOYKFEB-UHFFFAOYSA-N
MW887.14 g/mol
LogP8.17
Rot. Bonds15

About N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide

N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (PubChem CID 67934363) has the molecular formula C45H46N2O9S4 and a molecular weight of 887.14 g/mol. Its IUPAC name is N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
PubChem CID67934363
Molecular FormulaC45H46N2O9S4
Molecular Weight887.14 g/mol
Exact Mass886.21
IUPAC NameN-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)N(c2ccc(C(C)(CCCO)c3ccc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C45H46N2O9S4/c1-33-7-23-41(24-8-33)57(49,50)46(58(51,52)42-25-9-34(2)10-26-42)39-19-15-37(16-20-39)45(5,31-6-32-48)38-17-21-40(22-18-38)47(59(53,54)43-27-11-35(3)12-28-43)60(55,56)44-29-13-36(4)14-30-44/h7-30,48H,6,31-32H2,1-5H3
InChIKeyNOHIKLKLOYKFEB-UHFFFAOYSA-N
XLogP8.17
TPSA163.27 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds15
Heavy Atoms60
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500887.14
LogP ≤ 58.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

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Related Compounds

2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)acetic acid
CID 58978369
N-(3-hydroxypropyl)-N-[3-[3-hydroxypropyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 14386909
N-(3-hydroxypropyl)-4-methyl-N-propan-2-ylbenzenesulfonamide
CID 54916389
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N,N-bis(2-hydroxyethyl)acetamide
CID 10388987
N-(3-hydroxypropyl)-N,4-dimethylbenzenesulfonamide
CID 11287998
N-[4-hydroxy-3-(hydroxymethyl)phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 177149474
N-(4-hydroxy-3,5-dimethylphenyl)-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide
CID 13437572
N-(2-hydroxyethyl)-N-[3-[2-hydroxyethyl-(4-methylphenyl)sulfonylamino]propyl]-4-methylbenzenesulfonamide
CID 59350880
N,4-dimethyl-N-(4-methylphenyl)benzenesulfonamide
CID 800890
2-(N-(4-tert-butylphenyl)sulfonyl-4-methylanilino)-N,N-diethylacetamide
CID 10409682
N-(5-hydroxy-2,2-dimethylpentyl)-4-methylbenzenesulfonamide
CID 103896593
2-[N-(4-methylphenyl)sulfonyl-4-(trifluoromethyl)anilino]acetamide
CID 163543244

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The IUPAC name of N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide (CID 67934363) is N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide.
What is the SMILES notation for N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The canonical SMILES for N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is Cc1ccc(S(=O)(=O)N(c2ccc(C(C)(CCCO)c3ccc(N(S(=O)(=O)c4ccc(C)cc4)S(=O)(=O)c4ccc(C)cc4)cc3)cc2)S(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
The InChIKey is NOHIKLKLOYKFEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C45H46N2O9S4/c1-33-7-23-41(24-8-33)57(49,50)46(58(51,52)42-25-9-34(2)10-26-42)39-19-15-37(16-20-39)45(5,31-6-32-48)38-17-21-40(22-18-38)47(59(53,54)43-27-11-35(3)12-28-43)60(55,56)44-29-13-36(4)14-30-44/h7-30,48H,6,31-32H2,1-5H3.
What are the key properties of N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide?
N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide has a molecular weight of 887.14 g/mol, XLogP of 8.17, 15 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[4-[bis-(4-methylphenyl)sulfonylamino]phenyl]-5-hydroxypentan-2-yl]phenyl]-4-methyl-N-(4-methylphenyl)sulfonylbenzenesulfonamide is sourced from PubChem (CID 67934363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).