2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide

C22H20ClN3O4S — CID 5431769

IUPAC2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C22H20ClN3O4S/c1-15(25-26-31(28,29)19-12-10-18(30-2)11-13-19)16-6-5-7-17(14-16)24-22(27)20-8-3-4-9-21(20)23/h3-14,26H,1-2H3,(H,24,27)/b25-15-
InChIKeyBNHRXRMOXOMIQJ-MYYYXRDXSA-N
MW457.94 g/mol
LogP4.30
Rot. Bonds7

About 2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide

2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide (PubChem CID 5431769) has the molecular formula C22H20ClN3O4S and a molecular weight of 457.94 g/mol. Its IUPAC name is 2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide
PubChem CID5431769
Molecular FormulaC22H20ClN3O4S
Molecular Weight457.94 g/mol
Exact Mass457.09
IUPAC Name2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide
SMILESCOc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1
InChIInChI=1S/C22H20ClN3O4S/c1-15(25-26-31(28,29)19-12-10-18(30-2)11-13-19)16-6-5-7-17(14-16)24-22(27)20-8-3-4-9-21(20)23/h3-14,26H,1-2H3,(H,24,27)/b25-15-
InChIKeyBNHRXRMOXOMIQJ-MYYYXRDXSA-N
XLogP4.30
TPSA96.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.94
LogP ≤ 54.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The IUPAC name of 2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide (CID 5431769) is 2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The canonical SMILES for 2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide is COc1ccc(S(=O)(=O)N/N=C(/C)c2cccc(NC(=O)c3ccccc3Cl)c2)cc1.
What is the InChIKey of 2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
The InChIKey is BNHRXRMOXOMIQJ-MYYYXRDXSA-N. The full InChI is InChI=1S/C22H20ClN3O4S/c1-15(25-26-31(28,29)19-12-10-18(30-2)11-13-19)16-6-5-7-17(14-16)24-22(27)20-8-3-4-9-21(20)23/h3-14,26H,1-2H3,(H,24,27)/b25-15-.
What are the key properties of 2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide?
2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide has a molecular weight of 457.94 g/mol, XLogP of 4.30, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[(Z)-N-[(4-methoxyphenyl)sulfonylamino]-C-methylcarbonimidoyl]phenyl]benzamide is sourced from PubChem (CID 5431769), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).