4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide

C27H22Cl2N2O6S2 — CID 6215666

IUPAC4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide
SMILESCC(=O)/C(=C(/C)O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2N2O6S2/c1-16(32)26(17(2)33)24-15-25(30-38(34,35)20-11-7-18(28)8-12-20)22-5-3-4-6-23(22)27(24)31-39(36,37)21-13-9-19(29)10-14-21/h3-15,30-32H,1-2H3/b26-16+
InChIKeyUIZIDSHRXLQISO-WGOQTCKBSA-N
MW605.52 g/mol
LogP6.63
Rot. Bonds8

About 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide

4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide (PubChem CID 6215666) has the molecular formula C27H22Cl2N2O6S2 and a molecular weight of 605.52 g/mol. Its IUPAC name is 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide
PubChem CID6215666
Molecular FormulaC27H22Cl2N2O6S2
Molecular Weight605.52 g/mol
Exact Mass604.03
IUPAC Name4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide
SMILESCC(=O)/C(=C(/C)O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1NS(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C27H22Cl2N2O6S2/c1-16(32)26(17(2)33)24-15-25(30-38(34,35)20-11-7-18(28)8-12-20)22-5-3-4-6-23(22)27(24)31-39(36,37)21-13-9-19(29)10-14-21/h3-15,30-32H,1-2H3/b26-16+
InChIKeyUIZIDSHRXLQISO-WGOQTCKBSA-N
XLogP6.63
TPSA129.64 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.52
LogP ≤ 56.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_D(2)', 'substructure': 'N/A'}, {'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

N-[4-(benzenesulfonamido)-3-methylnaphthalen-1-yl]benzenesulfonamide
CID 518129
ethyl (2S)-2-[1,4-bis[(4-chlorophenyl)sulfonylamino]naphthalen-2-yl]-3-oxobutanoate
CID 99667613
2-[4-[(4-chlorophenyl)sulfonylamino]-1-methoxynaphthalen-2-yl]sulfanylacetic acid
CID 123439973
[2-(benzenesulfonamido)-4-chlorophenyl] acetate
CID 51700783
2-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]sulfanylacetic acid
CID 1309516
N-[4-[(4-chlorophenyl)sulfonylamino]-1-hydroxynaphthalen-2-yl]imino-2,4-dihydroxybenzamide
CID 3478501
2-[(4-chlorophenyl)sulfonylamino]naphthalene-1-carboxylic acid
CID 10044144
4-chloro-N-(4-hydroxy-2-methylphenyl)benzenesulfonamide
CID 3315949
N-[4-(benzenesulfonamido)-2,6-dichloro-3-hydroxyphenyl]acetamide
CID 22719120
N-[4-[[4-[(4-acetamidophenyl)sulfonylamino]-3-(2-oxopropyl)naphthalen-1-yl]sulfamoyl]phenyl]acetamide
CID 177445891
2-(benzenesulfonamido)-3,5-dichlorobenzoic acid
CID 43235236
N-[5-(benzenesulfonamido)naphthalen-1-yl]benzenesulfonamide
CID 3389796

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide?
The IUPAC name of 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide (CID 6215666) is 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide?
The canonical SMILES for 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide is CC(=O)/C(=C(/C)O)c1cc(NS(=O)(=O)c2ccc(Cl)cc2)c2ccccc2c1NS(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide?
The InChIKey is UIZIDSHRXLQISO-WGOQTCKBSA-N. The full InChI is InChI=1S/C27H22Cl2N2O6S2/c1-16(32)26(17(2)33)24-15-25(30-38(34,35)20-11-7-18(28)8-12-20)22-5-3-4-6-23(22)27(24)31-39(36,37)21-13-9-19(29)10-14-21/h3-15,30-32H,1-2H3/b26-16+.
What are the key properties of 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide?
4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide has a molecular weight of 605.52 g/mol, XLogP of 6.63, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[4-[(4-chlorophenyl)sulfonylamino]-3-[(Z)-2-hydroxy-4-oxopent-2-en-3-yl]naphthalen-1-yl]benzenesulfonamide is sourced from PubChem (CID 6215666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).