4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide

C30H22N4O4S4 — CID 102113372

IUPAC4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3nc4c5ccsc5c5sccc5c4nc3cc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H22N4O4S4/c1-17-3-7-19(8-4-17)41(35,36)33-25-15-23-24(16-26(25)34-42(37,38)20-9-5-18(2)6-10-20)32-28-22-12-14-40-30(22)29-21(11-13-39-29)27(28)31-23/h3-16,33-34H,1-2H3
InChIKeyUQPKALZZEFLSCA-UHFFFAOYSA-N
MW630.80 g/mol
LogP7.43
Rot. Bonds6

About 4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide

4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide (PubChem CID 102113372) has the molecular formula C30H22N4O4S4 and a molecular weight of 630.80 g/mol. Its IUPAC name is 4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide
PubChem CID102113372
Molecular FormulaC30H22N4O4S4
Molecular Weight630.80 g/mol
Exact Mass630.05
IUPAC Name4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2cc3nc4c5ccsc5c5sccc5c4nc3cc2NS(=O)(=O)c2ccc(C)cc2)cc1
InChIInChI=1S/C30H22N4O4S4/c1-17-3-7-19(8-4-17)41(35,36)33-25-15-23-24(16-26(25)34-42(37,38)20-9-5-18(2)6-10-20)32-28-22-12-14-40-30(22)29-21(11-13-39-29)27(28)31-23/h3-16,33-34H,1-2H3
InChIKeyUQPKALZZEFLSCA-UHFFFAOYSA-N
XLogP7.43
TPSA118.12 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500630.80
LogP ≤ 57.43
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

Analyze 4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide with MolForge

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Related Compounds

4-methyl-N-[4-methyl-2-[(4-methylphenyl)sulfonylamino]phenyl]benzenesulfonamide
CID 1241617
3-[(4-methylphenyl)sulfonylamino]thiophene-2-carboxylic acid
CID 16771674
N-(2-ethenyl-5-methylphenyl)-4-methylbenzenesulfonamide
CID 163208817
4-methyl-N-[2-[2-[(4-methylphenyl)sulfonylamino]phenyl]phenyl]benzenesulfonamide
CID 1010988
4-methyl-N-(2,4,5-trimethylphenyl)benzenesulfonamide
CID 59317382
4-methyl-N-[6-[(4-methylphenyl)sulfonylamino]-2,3-dihydro-1,4-benzodioxin-7-yl]benzenesulfonamide
CID 70139059
N-[2-[(4-chlorophenyl)sulfonylamino]-4-methylphenyl]-4-methylbenzenesulfonamide
CID 2796859
ethane;4-methyl-N-(1,3-thiazol-2-yl)benzenesulfonamide;molecular hydrogen
CID 145483672
4-methyl-N-[2-(3-thiophen-2-yl-1,2,4-oxadiazol-5-yl)phenyl]benzenesulfonamide
CID 30332736
N-(4,7-dichloro-1,3-benzothiazol-2-yl)-4-methylbenzenesulfonamide
CID 16934005
4-methyl-N-(6-methyl-2-phenylbenzotriazol-5-yl)benzenesulfonamide
CID 17220334
4-methyl-N-[2-methyl-5-([1,3]thiazolo[5,4-b]pyridin-2-yl)phenyl]benzenesulfonamide
CID 16806807

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide?
The IUPAC name of 4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide (CID 102113372) is 4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide.
What is the SMILES notation for 4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide?
The canonical SMILES for 4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2cc3nc4c5ccsc5c5sccc5c4nc3cc2NS(=O)(=O)c2ccc(C)cc2)cc1.
What is the InChIKey of 4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide?
The InChIKey is UQPKALZZEFLSCA-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H22N4O4S4/c1-17-3-7-19(8-4-17)41(35,36)33-25-15-23-24(16-26(25)34-42(37,38)20-9-5-18(2)6-10-20)32-28-22-12-14-40-30(22)29-21(11-13-39-29)27(28)31-23/h3-16,33-34H,1-2H3.
What are the key properties of 4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide?
4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide has a molecular weight of 630.80 g/mol, XLogP of 7.43, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[17-[(4-methylphenyl)sulfonylamino]-5,8-dithia-13,20-diazapentacyclo[10.8.0.02,6.07,11.014,19]icosa-1(20),2(6),3,7(11),9,12,14,16,18-nonaen-16-yl]benzenesulfonamide is sourced from PubChem (CID 102113372), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).