N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide

C36H35ClN4O3S — CID 166353330

IUPACN-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CC(C(=O)N(C)Cc3cn(Cc4ccccc4Cl)nc3-c3ccccc3)C2)cc1
InChIInChI=1S/C36H35ClN4O3S/c1-26-16-18-33(19-17-26)45(43,44)41-24-29-13-7-6-12-28(29)20-31(25-41)36(42)39(2)21-32-23-40(22-30-14-8-9-15-34(30)37)38-35(32)27-10-4-3-5-11-27/h3-19,23,31H,20-22,24-25H2,1-2H3
InChIKeyYKXVJPHRFGJGQO-UHFFFAOYSA-N
MW639.22 g/mol
LogP6.58
Rot. Bonds8

About N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide

N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide (PubChem CID 166353330) has the molecular formula C36H35ClN4O3S and a molecular weight of 639.22 g/mol. Its IUPAC name is N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide.

Molecular Properties

Compound NameN-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide
PubChem CID166353330
Molecular FormulaC36H35ClN4O3S
Molecular Weight639.22 g/mol
Exact Mass638.21
IUPAC NameN-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide
SMILESCc1ccc(S(=O)(=O)N2Cc3ccccc3CC(C(=O)N(C)Cc3cn(Cc4ccccc4Cl)nc3-c3ccccc3)C2)cc1
InChIInChI=1S/C36H35ClN4O3S/c1-26-16-18-33(19-17-26)45(43,44)41-24-29-13-7-6-12-28(29)20-31(25-41)36(42)39(2)21-32-23-40(22-30-14-8-9-15-34(30)37)38-35(32)27-10-4-3-5-11-27/h3-19,23,31H,20-22,24-25H2,1-2H3
InChIKeyYKXVJPHRFGJGQO-UHFFFAOYSA-N
XLogP6.58
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500639.22
LogP ≤ 56.58
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide with MolForge

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Related Compounds

2-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl-methylamino]-N,N-dimethylacetamide
CID 167875649
3-amino-N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methylbutanamide;hydrochloride
CID 119689128
N-benzyl-N-methyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 18884771
N-[(2-chlorophenyl)methyl]-1-(4-chlorophenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 27773929
(3S)-N,N-dimethyl-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 1167375
N-[[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl]-N-methyl-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 133168155
N-[(2-chlorophenyl)methyl]-1-(4-ethoxyphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 31288395
(3R)-1-(4-chlorophenyl)sulfonyl-N-[(2-fluorophenyl)methyl]-N-methylpiperidine-3-carboxamide
CID 31118654
(2S)-N-[(1-benzyl-3-phenylpyrazol-4-yl)methyl]-2-[(4-methylphenyl)sulfonylamino]propanamide
CID 24617685
(3R)-N-methyl-N-[(4-methylphenyl)methyl]-1-(4-methylphenyl)sulfonylpiperidine-3-carboxamide
CID 100665394
1-(4-chlorophenyl)sulfonyl-N-[(2-methoxyphenyl)methyl]-N-methylpiperidine-4-carboxamide
CID 27824459
N-[3-(2-chlorophenyl)propyl]-1-(4-methylphenyl)sulfonylpiperidine-4-carboxamide
CID 100649073

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide?
The IUPAC name of N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide (CID 166353330) is N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide.
What is the SMILES notation for N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide?
The canonical SMILES for N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide is Cc1ccc(S(=O)(=O)N2Cc3ccccc3CC(C(=O)N(C)Cc3cn(Cc4ccccc4Cl)nc3-c3ccccc3)C2)cc1.
What is the InChIKey of N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide?
The InChIKey is YKXVJPHRFGJGQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H35ClN4O3S/c1-26-16-18-33(19-17-26)45(43,44)41-24-29-13-7-6-12-28(29)20-31(25-41)36(42)39(2)21-32-23-40(22-30-14-8-9-15-34(30)37)38-35(32)27-10-4-3-5-11-27/h3-19,23,31H,20-22,24-25H2,1-2H3.
What are the key properties of N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide?
N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide has a molecular weight of 639.22 g/mol, XLogP of 6.58, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[1-[(2-chlorophenyl)methyl]-3-phenylpyrazol-4-yl]methyl]-N-methyl-2-(4-methylphenyl)sulfonyl-1,3,4,5-tetrahydro-2-benzazepine-4-carboxamide is sourced from PubChem (CID 166353330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).