2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide

C28H29ClN4O7S2 — CID 174450423

IUPAC2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide
SMILESC=CC(N1CCOCC1)S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C28H29ClN4O7S2/c1-3-27(33-14-16-40-17-15-33)41(36,37)23-9-5-22(6-10-23)31-28(35)25-18-20(29)4-13-26(25)32-42(38,39)24-11-7-21(8-12-24)30-19(2)34/h3-13,18,27,32H,1,14-17H2,2H3,(H,30,34)(H,31,35)
InChIKeyYJYSRUQZDCQCOZ-UHFFFAOYSA-N
MW633.15 g/mol
LogP3.97
Rot. Bonds10

About 2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide

2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide (PubChem CID 174450423) has the molecular formula C28H29ClN4O7S2 and a molecular weight of 633.15 g/mol. Its IUPAC name is 2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide.

Molecular Properties

Compound Name2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide
PubChem CID174450423
Molecular FormulaC28H29ClN4O7S2
Molecular Weight633.15 g/mol
Exact Mass632.12
IUPAC Name2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide
SMILESC=CC(N1CCOCC1)S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1
InChIInChI=1S/C28H29ClN4O7S2/c1-3-27(33-14-16-40-17-15-33)41(36,37)23-9-5-22(6-10-23)31-28(35)25-18-20(29)4-13-26(25)32-42(38,39)24-11-7-21(8-12-24)30-19(2)34/h3-13,18,27,32H,1,14-17H2,2H3,(H,30,34)(H,31,35)
InChIKeyYJYSRUQZDCQCOZ-UHFFFAOYSA-N
XLogP3.97
TPSA150.98 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500633.15
LogP ≤ 53.97
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide?
The IUPAC name of 2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide (CID 174450423) is 2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide.
What is the SMILES notation for 2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide?
The canonical SMILES for 2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide is C=CC(N1CCOCC1)S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(NC(C)=O)cc2)cc1.
What is the InChIKey of 2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide?
The InChIKey is YJYSRUQZDCQCOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O7S2/c1-3-27(33-14-16-40-17-15-33)41(36,37)23-9-5-22(6-10-23)31-28(35)25-18-20(29)4-13-26(25)32-42(38,39)24-11-7-21(8-12-24)30-19(2)34/h3-13,18,27,32H,1,14-17H2,2H3,(H,30,34)(H,31,35).
What are the key properties of 2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide?
2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide has a molecular weight of 633.15 g/mol, XLogP of 3.97, 10 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(4-acetamidophenyl)sulfonylamino]-5-chloro-N-[4-(1-morpholin-4-ylprop-2-enylsulfonyl)phenyl]benzamide is sourced from PubChem (CID 174450423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).