N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide

C35H31Cl2FN4O3S — CID 166347970

IUPACN-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(F)cc3)c2)C1
InChIInChI=1S/C35H31Cl2FN4O3S/c1-35(2)19-32-26(20-39-42(32)31-11-7-6-10-29(31)36)22-40(23-35)34(43)25-12-17-30(37)33(18-25)46(44,45)41(21-24-8-4-3-5-9-24)28-15-13-27(38)14-16-28/h3-18,20H,19,21-23H2,1-2H3
InChIKeySMQGBVFGHMSXTL-UHFFFAOYSA-N
MW677.63 g/mol
LogP7.94
Rot. Bonds7

About N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide

N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide (PubChem CID 166347970) has the molecular formula C35H31Cl2FN4O3S and a molecular weight of 677.63 g/mol. Its IUPAC name is N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
PubChem CID166347970
Molecular FormulaC35H31Cl2FN4O3S
Molecular Weight677.63 g/mol
Exact Mass676.15
IUPAC NameN-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide
SMILESCC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(F)cc3)c2)C1
InChIInChI=1S/C35H31Cl2FN4O3S/c1-35(2)19-32-26(20-39-42(32)31-11-7-6-10-29(31)36)22-40(23-35)34(43)25-12-17-30(37)33(18-25)46(44,45)41(21-24-8-4-3-5-9-24)28-15-13-27(38)14-16-28/h3-18,20H,19,21-23H2,1-2H3
InChIKeySMQGBVFGHMSXTL-UHFFFAOYSA-N
XLogP7.94
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500677.63
LogP ≤ 57.94
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Analyze N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N,N-dimethylbenzamide
CID 43002771
N-[1-[3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chlorobenzoyl]piperidin-4-yl]-1-methylpyrrole-2-carboxamide
CID 166345182
N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 166348006
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N-(pyridin-2-ylmethyl)benzamide
CID 2119625
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 42988884
[1-(2-chlorophenyl)-6,7-dihydro-4H-pyrazolo[4,5-c]pyridin-5-yl]-[1-[2-(diethylamino)ethyl]indol-5-yl]methanone
CID 58378157
4-[benzenesulfonyl-[(4-fluorophenyl)methyl]amino]benzoic acid
CID 67529306
methyl 4-chloro-3-[(4-chlorophenyl)-(pyridin-3-ylmethyl)sulfamoyl]benzoate
CID 52634255
N-benzyl-N-[4-(pyrrolidine-1-carbonyl)phenyl]methanesulfonamide
CID 23770767
N-benzyl-2-chloro-N-(4-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide
CID 166353225
2-chloro-N-(3,4-dimethoxyphenyl)-N-[(4-fluorophenyl)methyl]benzenesulfonamide
CID 46022483
N-phenyl-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzenesulfonamide
CID 1100955

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
The IUPAC name of N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide (CID 166347970) is N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
The canonical SMILES for N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide is CC1(C)Cc2c(cnn2-c2ccccc2Cl)CN(C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(F)cc3)c2)C1.
What is the InChIKey of N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
The InChIKey is SMQGBVFGHMSXTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31Cl2FN4O3S/c1-35(2)19-32-26(20-39-42(32)31-11-7-6-10-29(31)36)22-40(23-35)34(43)25-12-17-30(37)33(18-25)46(44,45)41(21-24-8-4-3-5-9-24)28-15-13-27(38)14-16-28/h3-18,20H,19,21-23H2,1-2H3.
What are the key properties of N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide?
N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide has a molecular weight of 677.63 g/mol, XLogP of 7.94, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-5-[1-(2-chlorophenyl)-7,7-dimethyl-6,8-dihydro-4H-pyrazolo[4,5-c]azepine-5-carbonyl]-N-(4-fluorophenyl)benzenesulfonamide is sourced from PubChem (CID 166347970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).