2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide

C27H28ClN3O7S3 — CID 175237943

IUPAC2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide
SMILESC=CC(N1CCSC1)S(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClN3O7S3/c1-4-26(31-13-14-39-17-31)40(33,34)20-11-7-19(8-12-20)29-27(32)22-15-24(37-2)25(38-3)16-23(22)30-41(35,36)21-9-5-18(28)6-10-21/h4-12,15-16,26,30H,1,13-14,17H2,2-3H3,(H,29,32)
InChIKeyYGSSWVXKWXMAAL-UHFFFAOYSA-N
MW638.19 g/mol
LogP4.70
Rot. Bonds11

About 2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide

2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide (PubChem CID 175237943) has the molecular formula C27H28ClN3O7S3 and a molecular weight of 638.19 g/mol. Its IUPAC name is 2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide.

Molecular Properties

Compound Name2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide
PubChem CID175237943
Molecular FormulaC27H28ClN3O7S3
Molecular Weight638.19 g/mol
Exact Mass637.08
IUPAC Name2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide
SMILESC=CC(N1CCSC1)S(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H28ClN3O7S3/c1-4-26(31-13-14-39-17-31)40(33,34)20-11-7-19(8-12-20)29-27(32)22-15-24(37-2)25(38-3)16-23(22)30-41(35,36)21-9-5-18(28)6-10-21/h4-12,15-16,26,30H,1,13-14,17H2,2-3H3,(H,29,32)
InChIKeyYGSSWVXKWXMAAL-UHFFFAOYSA-N
XLogP4.70
TPSA131.11 Ų
H-Bond Donors2
H-Bond Acceptors9
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500638.19
LogP ≤ 54.70
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 109

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-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide
CID 174439648
2-[(4-chlorophenyl)sulfonylamino]-N-[4-(5,6-dihydro-4H-pyrimidin-1-ylsulfonyl)phenyl]-4,5-dimethoxybenzamide
CID 22495930
2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide
CID 174450423
4,5-dimethoxy-2-[(4-methylphenyl)sulfonylamino]-N-(4-thiomorpholin-4-ylsulfonylphenyl)benzamide;methane
CID 159413012
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[3-[1-(4-methylpiperazin-1-yl)prop-2-enylsulfonyl]phenyl]benzamide
CID 174425063
2-[(4-chlorophenyl)sulfonylamino]-3-fluoro-N-[4-[1-[4-(2-hydroxyethyl)piperazin-1-yl]prop-2-enylsulfonyl]phenyl]benzamide
CID 174439504
N-[4-[(3,5-dichlorophenyl)sulfamoyl]phenyl]-2-methoxybenzamide
CID 4529855
4-chloro-2-methoxy-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 60594030
methyl 5-chloro-4-[(4-chlorophenyl)sulfonylamino]-2-methoxybenzoate
CID 19170724
N-(4-carbamoylphenyl)-5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzamide
CID 22646280
methyl 2-[(3-chloro-4-fluorophenyl)sulfonylamino]-4,5-dimethoxybenzoate
CID 8603632
4-[[2-[(4-chlorophenyl)sulfonylamino]-5-fluorobenzoyl]amino]benzoic acid
CID 12017247

Frequently Asked Questions

What is the IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide?
The IUPAC name of 2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide (CID 175237943) is 2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide.
What is the SMILES notation for 2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide?
The canonical SMILES for 2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide is C=CC(N1CCSC1)S(=O)(=O)c1ccc(NC(=O)c2cc(OC)c(OC)cc2NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide?
The InChIKey is YGSSWVXKWXMAAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O7S3/c1-4-26(31-13-14-39-17-31)40(33,34)20-11-7-19(8-12-20)29-27(32)22-15-24(37-2)25(38-3)16-23(22)30-41(35,36)21-9-5-18(28)6-10-21/h4-12,15-16,26,30H,1,13-14,17H2,2-3H3,(H,29,32).
What are the key properties of 2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide?
2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide has a molecular weight of 638.19 g/mol, XLogP of 4.70, 11 rotatable bonds, 2 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-chlorophenyl)sulfonylamino]-4,5-dimethoxy-N-[4-[1-(1,3-thiazolidin-3-yl)prop-2-enylsulfonyl]phenyl]benzamide is sourced from PubChem (CID 175237943), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).