1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide

C25H25Cl2N3O6S2 — CID 145497981

IUPAC1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(O)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C25H25Cl2N3O6S2/c1-15-19(26)7-5-9-21(15)28-37(33,34)17-13-18(25(32)30-11-3-4-12-30)24(31)23(14-17)38(35,36)29-22-10-6-8-20(27)16(22)2/h5-10,13-14,28-29,31H,3-4,11-12H2,1-2H3
InChIKeyAMCDSZBGJMNAHX-UHFFFAOYSA-N
MW598.53 g/mol
LogP5.15
Rot. Bonds7

About 1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide

1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide (PubChem CID 145497981) has the molecular formula C25H25Cl2N3O6S2 and a molecular weight of 598.53 g/mol. Its IUPAC name is 1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide.

Molecular Properties

Compound Name1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide
PubChem CID145497981
Molecular FormulaC25H25Cl2N3O6S2
Molecular Weight598.53 g/mol
Exact Mass597.06
IUPAC Name1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide
SMILESCc1c(Cl)cccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(O)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1
InChIInChI=1S/C25H25Cl2N3O6S2/c1-15-19(26)7-5-9-21(15)28-37(33,34)17-13-18(25(32)30-11-3-4-12-30)24(31)23(14-17)38(35,36)29-22-10-6-8-20(27)16(22)2/h5-10,13-14,28-29,31H,3-4,11-12H2,1-2H3
InChIKeyAMCDSZBGJMNAHX-UHFFFAOYSA-N
XLogP5.15
TPSA132.88 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500598.53
LogP ≤ 55.15
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-[4-chloro-2-(pyrrolidine-1-carbonyl)phenyl]-2-methylsulfonylbenzenesulfonamide
CID 55896274
3,4-dichloro-N-[3-methyl-2-(pyrrolidine-1-carbonyl)phenyl]benzenesulfonamide
CID 55894997
N-(2,3-dimethylphenyl)-4-(pyrrolidine-1-carbonyl)benzenesulfonamide
CID 18108586
3-amino-N-(3-chloro-2-methylphenyl)benzenesulfonamide
CID 18070649
2-acetyl-N-(3-chloro-2-methylphenyl)-3,4-dihydro-1H-isoquinoline-7-sulfonamide
CID 110300854
4-acetyl-N-(3-chloro-2-methylphenyl)benzenesulfonamide
CID 7938770
(3-chloro-2-methylphenyl)-pyrrolidin-1-ylmethanone;ethane
CID 170773608
N-(2-fluorophenyl)-4-methyl-3-(piperidine-1-carbonyl)benzenesulfonamide
CID 8707607
N-[2-(azepane-1-carbonyl)phenyl]-5-bromo-2-methoxybenzenesulfonamide
CID 100750695
4-[(3-chloro-2-methylphenyl)sulfamoyl]benzamide
CID 51263313
N-[4-chloro-2-(piperidine-1-carbonyl)phenyl]-4-methylbenzenesulfonamide
CID 169371025
N-(3-chloro-2-methylphenyl)-3-(hydroxymethyl)benzenesulfonamide
CID 107318048

Frequently Asked Questions

What is the IUPAC name of 1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide?
The IUPAC name of 1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide (CID 145497981) is 1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide.
What is the SMILES notation for 1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide?
The canonical SMILES for 1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide is Cc1c(Cl)cccc1NS(=O)(=O)c1cc(C(=O)N2CCCC2)c(O)c(S(=O)(=O)Nc2cccc(Cl)c2C)c1.
What is the InChIKey of 1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide?
The InChIKey is AMCDSZBGJMNAHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25Cl2N3O6S2/c1-15-19(26)7-5-9-21(15)28-37(33,34)17-13-18(25(32)30-11-3-4-12-30)24(31)23(14-17)38(35,36)29-22-10-6-8-20(27)16(22)2/h5-10,13-14,28-29,31H,3-4,11-12H2,1-2H3.
What are the key properties of 1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide?
1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide has a molecular weight of 598.53 g/mol, XLogP of 5.15, 7 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,3-N-bis(3-chloro-2-methylphenyl)-4-hydroxy-5-(pyrrolidine-1-carbonyl)benzene-1,3-disulfonamide is sourced from PubChem (CID 145497981), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).