N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide

C33H29ClFN3O3S — CID 166348006

IUPACN-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESCn1cc(C2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(F)cc3)c2)c2ccccc21
InChIInChI=1S/C33H29ClFN3O3S/c1-36-22-28(27-10-5-6-11-30(27)36)31-12-7-19-37(31)33(39)24-13-18-29(34)32(20-24)42(40,41)38(21-23-8-3-2-4-9-23)26-16-14-25(35)15-17-26/h2-6,8-11,13-18,20,22,31H,7,12,19,21H2,1H3
InChIKeyYVAOBQAOTKMAPE-UHFFFAOYSA-N
MW602.13 g/mol
LogP7.34
Rot. Bonds7

About N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide

N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide (PubChem CID 166348006) has the molecular formula C33H29ClFN3O3S and a molecular weight of 602.13 g/mol. Its IUPAC name is N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide.

Molecular Properties

Compound NameN-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
PubChem CID166348006
Molecular FormulaC33H29ClFN3O3S
Molecular Weight602.13 g/mol
Exact Mass601.16
IUPAC NameN-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
SMILESCn1cc(C2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(F)cc3)c2)c2ccccc21
InChIInChI=1S/C33H29ClFN3O3S/c1-36-22-28(27-10-5-6-11-30(27)36)31-12-7-19-37(31)33(39)24-13-18-29(34)32(20-24)42(40,41)38(21-23-8-3-2-4-9-23)26-16-14-25(35)15-17-26/h2-6,8-11,13-18,20,22,31H,7,12,19,21H2,1H3
InChIKeyYVAOBQAOTKMAPE-UHFFFAOYSA-N
XLogP7.34
TPSA62.62 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500602.13
LogP ≤ 57.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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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-chlorophenyl)-5-[3-(5-methylfuran-2-yl)-1,1-dioxo-1,4-thiazinane-4-carbonyl]benzenesulfonamide
CID 166353225
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
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N-(1-methoxypropan-2-yl)benzamide
CID 42988884
N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55530086
3-[benzyl-(4-fluorophenyl)sulfamoyl]-4-chloro-N-(pyridin-2-ylmethyl)benzamide
CID 2119625
2-chloro-5-[2-(4-ethoxyphenyl)pyrrolidine-1-carbonyl]-N,N-dimethylbenzenesulfonamide
CID 46637688
N-tert-butyl-5-[2-(2,5-difluorophenyl)pyrrolidine-1-carbonyl]-2-fluorobenzenesulfonamide
CID 166330291
N-benzyl-N-[4-[3-(4-fluorophenyl)pyrrolidine-1-carbonyl]phenyl]-1-methylimidazole-4-sulfonamide
CID 46181765
N-[(3R)-1-[4-chloro-3-[phenyl(prop-2-enyl)sulfamoyl]benzoyl]piperidin-3-yl]propanamide
CID 52909917
3-[1-(4-fluorophenyl)sulfonylpiperidin-4-yl]-1-methylindole
CID 113087249

Frequently Asked Questions

What is the IUPAC name of N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The IUPAC name of N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide (CID 166348006) is N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide.
What is the SMILES notation for N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The canonical SMILES for N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide is Cn1cc(C2CCCN2C(=O)c2ccc(Cl)c(S(=O)(=O)N(Cc3ccccc3)c3ccc(F)cc3)c2)c2ccccc21.
What is the InChIKey of N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide?
The InChIKey is YVAOBQAOTKMAPE-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H29ClFN3O3S/c1-36-22-28(27-10-5-6-11-30(27)36)31-12-7-19-37(31)33(39)24-13-18-29(34)32(20-24)42(40,41)38(21-23-8-3-2-4-9-23)26-16-14-25(35)15-17-26/h2-6,8-11,13-18,20,22,31H,7,12,19,21H2,1H3.
What are the key properties of N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide?
N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide has a molecular weight of 602.13 g/mol, XLogP of 7.34, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-2-chloro-N-(4-fluorophenyl)-5-[2-(1-methylindol-3-yl)pyrrolidine-1-carbonyl]benzenesulfonamide is sourced from PubChem (CID 166348006), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).