3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide

C23H21ClN4O7S3 — CID 11376844

IUPAC3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NS(=O)(=O)c4cccc(Cl)c4C)cc3)cc2)no1
InChIInChI=1S/C23H21ClN4O7S3/c1-15-14-23(25-35-15)28-37(31,32)20-12-6-17(7-13-20)26-36(29,30)19-10-8-18(9-11-19)27-38(33,34)22-5-3-4-21(24)16(22)2/h3-14,26-27H,1-2H3,(H,25,28)
InChIKeyRAQAFITZXQFLEE-UHFFFAOYSA-N
MW597.10 g/mol
LogP4.35
Rot. Bonds9

About 3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide

3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide (PubChem CID 11376844) has the molecular formula C23H21ClN4O7S3 and a molecular weight of 597.10 g/mol. Its IUPAC name is 3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide
PubChem CID11376844
Molecular FormulaC23H21ClN4O7S3
Molecular Weight597.10 g/mol
Exact Mass596.03
IUPAC Name3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide
SMILESCc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NS(=O)(=O)c4cccc(Cl)c4C)cc3)cc2)no1
InChIInChI=1S/C23H21ClN4O7S3/c1-15-14-23(25-35-15)28-37(31,32)20-12-6-17(7-13-20)26-36(29,30)19-10-8-18(9-11-19)27-38(33,34)22-5-3-4-21(24)16(22)2/h3-14,26-27H,1-2H3,(H,25,28)
InChIKeyRAQAFITZXQFLEE-UHFFFAOYSA-N
XLogP4.35
TPSA164.54 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.10
LogP ≤ 54.35
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Related Compounds

2,4-dichloro-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 11271175
3-chloro-2-methyl-N-(4-methylsulfonylphenyl)benzenesulfonamide
CID 60532748
4-(chloroamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 162345507
4-(methanesulfonamido)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 2446459
N-(5-methyl-1,2-oxazol-3-yl)-4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]anilino]methylamino]benzenesulfonamide
CID 149149977
5-tert-butyl-2-methyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]benzenesulfonamide
CID 2436322
4-(ethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 62148521
2-methyl-N-(5-methyl-1,2-oxazol-3-yl)-3-nitrobenzenesulfonamide
CID 71998056
4-(2-bromoethylamino)-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 153356564
4-bromo-N-(5-methyl-1,2-oxazol-3-yl)benzenesulfonamide
CID 670321
CID 57350054
CID 57350054
2,2-dimethyl-N-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]propanamide
CID 503706

Frequently Asked Questions

What is the IUPAC name of 3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide?
The IUPAC name of 3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide (CID 11376844) is 3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide.
What is the SMILES notation for 3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide?
The canonical SMILES for 3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide is Cc1cc(NS(=O)(=O)c2ccc(NS(=O)(=O)c3ccc(NS(=O)(=O)c4cccc(Cl)c4C)cc3)cc2)no1.
What is the InChIKey of 3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide?
The InChIKey is RAQAFITZXQFLEE-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21ClN4O7S3/c1-15-14-23(25-35-15)28-37(31,32)20-12-6-17(7-13-20)26-36(29,30)19-10-8-18(9-11-19)27-38(33,34)22-5-3-4-21(24)16(22)2/h3-14,26-27H,1-2H3,(H,25,28).
What are the key properties of 3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide?
3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide has a molecular weight of 597.10 g/mol, XLogP of 4.35, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-2-methyl-N-[4-[[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]sulfamoyl]phenyl]benzenesulfonamide is sourced from PubChem (CID 11376844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).