N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

C25H25ClN4O6S2 — CID 70948182

IUPACN-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)Nc1ccc2c(c1)CCN(C(=O)NS(=O)(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C25H25ClN4O6S2/c1-17-6-2-4-8-22(17)37(33,34)28-24(31)27-20-11-10-18-12-14-30(15-13-19(18)16-20)25(32)29-38(35,36)23-9-5-3-7-21(23)26/h2-11,16H,12-15H2,1H3,(H,29,32)(H2,27,28,31)
InChIKeyVBAVSPZCISPWTM-UHFFFAOYSA-N
MW577.08 g/mol
LogP3.66
Rot. Bonds5

About N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide

N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (PubChem CID 70948182) has the molecular formula C25H25ClN4O6S2 and a molecular weight of 577.08 g/mol. Its IUPAC name is N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.

Molecular Properties

Compound NameN-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
PubChem CID70948182
Molecular FormulaC25H25ClN4O6S2
Molecular Weight577.08 g/mol
Exact Mass576.09
IUPAC NameN-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
SMILESCc1ccccc1S(=O)(=O)NC(=O)Nc1ccc2c(c1)CCN(C(=O)NS(=O)(=O)c1ccccc1Cl)CC2
InChIInChI=1S/C25H25ClN4O6S2/c1-17-6-2-4-8-22(17)37(33,34)28-24(31)27-20-11-10-18-12-14-30(15-13-19(18)16-20)25(32)29-38(35,36)23-9-5-3-7-21(23)26/h2-11,16H,12-15H2,1H3,(H,29,32)(H2,27,28,31)
InChIKeyVBAVSPZCISPWTM-UHFFFAOYSA-N
XLogP3.66
TPSA141.75 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500577.08
LogP ≤ 53.66
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2-chlorobenzenesulfonamide
CID 16943710
7-[(4-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 24803469
N-methyl-3-[(2-methylphenyl)sulfonylcarbamoylamino]benzamide
CID 22564924
N-(1-acetyl-2,3-dihydroindol-5-yl)-2-chlorobenzenesulfonamide
CID 42388549
1-(2-chlorophenyl)-3-(2-chlorophenyl)sulfonylurea
CID 744684
N-benzyl-7-(benzylcarbamoylamino)-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide
CID 24803963
methyl 7-[(3-chloro-2-methylphenyl)sulfonylamino]-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 71779326
N-(2-benzoyl-3,4-dihydro-1H-isoquinolin-7-yl)-5-chloro-2-methylbenzenesulfonamide
CID 16944316
2-methyl-N-(1-methyl-2,3-dihydroindol-5-yl)benzenesulfonamide
CID 110729408
N-[2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-7-yl]-2-chlorobenzenesulfonamide
CID 16926448
N-(2-acetyl-3,4-dihydro-1H-isoquinolin-7-yl)-2,5-dichlorobenzenesulfonamide
CID 16943714
1-(2-chlorophenyl)sulfonyl-3-(dimethylamino)urea
CID 6610584

Frequently Asked Questions

What is the IUPAC name of N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The IUPAC name of N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide (CID 70948182) is N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide.
What is the SMILES notation for N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The canonical SMILES for N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is Cc1ccccc1S(=O)(=O)NC(=O)Nc1ccc2c(c1)CCN(C(=O)NS(=O)(=O)c1ccccc1Cl)CC2.
What is the InChIKey of N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
The InChIKey is VBAVSPZCISPWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H25ClN4O6S2/c1-17-6-2-4-8-22(17)37(33,34)28-24(31)27-20-11-10-18-12-14-30(15-13-19(18)16-20)25(32)29-38(35,36)23-9-5-3-7-21(23)26/h2-11,16H,12-15H2,1H3,(H,29,32)(H2,27,28,31).
What are the key properties of N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide?
N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide has a molecular weight of 577.08 g/mol, XLogP of 3.66, 5 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-chlorophenyl)sulfonyl-7-[(2-methylphenyl)sulfonylcarbamoylamino]-1,2,4,5-tetrahydro-3-benzazepine-3-carboxamide is sourced from PubChem (CID 70948182), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).