2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide

C28H30ClFN4O6S2 — CID 174439504

IUPAC2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide
SMILESC=CC(N1CCN(CCO)CC1)S(=O)(=O)c1ccc(NC(=O)c2cccc(F)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClFN4O6S2/c1-2-26(34-16-14-33(15-17-34)18-19-35)41(37,38)22-12-8-21(9-13-22)31-28(36)24-4-3-5-25(30)27(24)32-42(39,40)23-10-6-20(29)7-11-23/h2-13,26,32,35H,1,14-19H2,(H,31,36)
InChIKeyLJJNXAJIXQCIKZ-UHFFFAOYSA-N
MW637.16 g/mol
LogP3.43
Rot. Bonds11

About 2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide

2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide (PubChem CID 174439504) has the molecular formula C28H30ClFN4O6S2 and a molecular weight of 637.16 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide
PubChem CID174439504
Molecular FormulaC28H30ClFN4O6S2
Molecular Weight637.16 g/mol
Exact Mass636.13
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide
SMILESC=CC(N1CCN(CCO)CC1)S(=O)(=O)c1ccc(NC(=O)c2cccc(F)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C28H30ClFN4O6S2/c1-2-26(34-16-14-33(15-17-34)18-19-35)41(37,38)22-12-8-21(9-13-22)31-28(36)24-4-3-5-25(30)27(24)32-42(39,40)23-10-6-20(29)7-11-23/h2-13,26,32,35H,1,14-19H2,(H,31,36)
InChIKeyLJJNXAJIXQCIKZ-UHFFFAOYSA-N
XLogP3.43
TPSA136.12 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500637.16
LogP ≤ 53.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide
CID 174425063
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide
CID 174439648
2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide
CID 174450423
2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide
CID 175237943
N-(4-chlorophenyl)-3-fluoro-2-(propylamino)benzamide
CID 63501108
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-fluorobenzamide
CID 17069483
N-(4-chlorophenyl)-2-fluoro-5-(prop-2-enylsulfamoyl)benzamide
CID 4085582
N-[4-[(4-chlorophenyl)sulfamoyl]phenyl]-2,4,5-trifluorobenzamide
CID 167860654
4-chloro-N-[4-[(2,6-dimethylphenyl)sulfamoyl]phenyl]benzamide
CID 2725735
2-chloro-N-[4-(prop-2-enylsulfamoyl)phenyl]benzamide
CID 2989337
2-(benzenesulfonamido)-N-(4-chlorophenyl)benzamide
CID 1243115
N-[4-(tert-butylsulfamoyl)phenyl]-2-fluorobenzamide
CID 1306785

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide (CID 174439504) is 2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide is C=CC(N1CCN(CCO)CC1)S(=O)(=O)c1ccc(NC(=O)c2cccc(F)c2NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide?
The InChIKey is LJJNXAJIXQCIKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H30ClFN4O6S2/c1-2-26(34-16-14-33(15-17-34)18-19-35)41(37,38)22-12-8-21(9-13-22)31-28(36)24-4-3-5-25(30)27(24)32-42(39,40)23-10-6-20(29)7-11-23/h2-13,26,32,35H,1,14-19H2,(H,31,36).
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide?
2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide has a molecular weight of 637.16 g/mol, XLogP of 3.43, 11 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide is sourced from PubChem (CID 174439504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).