5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide

C26H25Cl2N3O6S3 — CID 174439648

IUPAC5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide
SMILESC=CC(N1CCS(=O)CC1)S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H25Cl2N3O6S3/c1-2-25(31-13-15-38(33)16-14-31)39(34,35)21-10-6-20(7-11-21)29-26(32)23-17-19(28)5-12-24(23)30-40(36,37)22-8-3-18(27)4-9-22/h2-12,17,25,30H,1,13-16H2,(H,29,32)
InChIKeyKBMZDUVLTMNXTE-UHFFFAOYSA-N
MW642.61 g/mol
LogP4.40
Rot. Bonds9

About 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide

5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide (PubChem CID 174439648) has the molecular formula C26H25Cl2N3O6S3 and a molecular weight of 642.61 g/mol. Its IUPAC name is 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide.

Molecular Properties

Compound Name5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide
PubChem CID174439648
Molecular FormulaC26H25Cl2N3O6S3
Molecular Weight642.61 g/mol
Exact Mass641.03
IUPAC Name5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide
SMILESC=CC(N1CCS(=O)CC1)S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C26H25Cl2N3O6S3/c1-2-25(31-13-15-38(33)16-14-31)39(34,35)21-10-6-20(7-11-21)29-26(32)23-17-19(28)5-12-24(23)30-40(36,37)22-8-3-18(27)4-9-22/h2-12,17,25,30H,1,13-16H2,(H,29,32)
InChIKeyKBMZDUVLTMNXTE-UHFFFAOYSA-N
XLogP4.40
TPSA129.72 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500642.61
LogP ≤ 54.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

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ethyl 4-[[5-chloro-2-[(4-chlorophenyl)sulfonylamino]benzoyl]amino]benzoate
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide?
The IUPAC name of 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide (CID 174439648) is 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide.
What is the SMILES notation for 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide?
The canonical SMILES for 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide is C=CC(N1CCS(=O)CC1)S(=O)(=O)c1ccc(NC(=O)c2cc(Cl)ccc2NS(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide?
The InChIKey is KBMZDUVLTMNXTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25Cl2N3O6S3/c1-2-25(31-13-15-38(33)16-14-31)39(34,35)21-10-6-20(7-11-21)29-26(32)23-17-19(28)5-12-24(23)30-40(36,37)22-8-3-18(27)4-9-22/h2-12,17,25,30H,1,13-16H2,(H,29,32).
What are the key properties of 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide?
5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide has a molecular weight of 642.61 g/mol, XLogP of 4.40, 9 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2-[(4-chlorophenyl)sulfonylamino]-N-[4-[1-(1-oxo-1,4-thiazinan-4-yl)prop-2-enylsulfonyl]phenyl]benzamide is sourced from PubChem (CID 174439648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).