3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide

C26H26N4O3S — CID 51559618

IUPAC3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C26H26N4O3S/c1-2-30(20-11-4-3-5-12-20)34(32,33)21-13-8-10-19(18-21)26(31)29-17-9-16-24(29)25-27-22-14-6-7-15-23(22)28-25/h3-8,10-15,18,24H,2,9,16-17H2,1H3,(H,27,28)/t24-/m1/s1
InChIKeyPMQSWRRYEVYDSK-XMMPIXPASA-N
MW474.59 g/mol
LogP4.76
Rot. Bonds6

About 3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide

3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide (PubChem CID 51559618) has the molecular formula C26H26N4O3S and a molecular weight of 474.59 g/mol. Its IUPAC name is 3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide.

Molecular Properties

Compound Name3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
PubChem CID51559618
Molecular FormulaC26H26N4O3S
Molecular Weight474.59 g/mol
Exact Mass474.17
IUPAC Name3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide
SMILESCCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c1
InChIInChI=1S/C26H26N4O3S/c1-2-30(20-11-4-3-5-12-20)34(32,33)21-13-8-10-19(18-21)26(31)29-17-9-16-24(29)25-27-22-14-6-7-15-23(22)28-25/h3-8,10-15,18,24H,2,9,16-17H2,1H3,(H,27,28)/t24-/m1/s1
InChIKeyPMQSWRRYEVYDSK-XMMPIXPASA-N
XLogP4.76
TPSA86.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500474.59
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[3-(dimethylamino)phenyl]methanone
CID 51269941
N-ethyl-3-[2-(4-fluorophenyl)pyrrolidine-1-carbonyl]-N-phenylbenzenesulfonamide
CID 55530086
N-[3-[2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]phenyl]acetamide
CID 51269960
4-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzoic acid
CID 25346217
3-[2-(6-fluoro-1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]benzenesulfonamide
CID 146024720
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[2-(ethylamino)-4-pyridinyl]methanone
CID 97220495
3-[2-(1,3-benzothiazol-2-yl)pyrrolidine-1-carbonyl]-N,N-diethylbenzenesulfonamide
CID 42990017
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(4-tert-butylphenyl)methanone
CID 25388696
[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methanone
CID 51270082
[4-(azepan-1-ylsulfonyl)phenyl]-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]methanone
CID 55453578
1-[2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]ethanone
CID 43841790
[(2S)-2-(1H-benzimidazol-2-yl)pyrrolidin-1-yl]-[(2R)-2-methyl-1-methylsulfonyl-2,3-dihydroindol-5-yl]methanone
CID 25388577

Frequently Asked Questions

What is the IUPAC name of 3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
The IUPAC name of 3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide (CID 51559618) is 3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide.
What is the SMILES notation for 3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
The canonical SMILES for 3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide is CCN(c1ccccc1)S(=O)(=O)c1cccc(C(=O)N2CCC[C@@H]2c2nc3ccccc3[nH]2)c1.
What is the InChIKey of 3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
The InChIKey is PMQSWRRYEVYDSK-XMMPIXPASA-N. The full InChI is InChI=1S/C26H26N4O3S/c1-2-30(20-11-4-3-5-12-20)34(32,33)21-13-8-10-19(18-21)26(31)29-17-9-16-24(29)25-27-22-14-6-7-15-23(22)28-25/h3-8,10-15,18,24H,2,9,16-17H2,1H3,(H,27,28)/t24-/m1/s1.
What are the key properties of 3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide?
3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide has a molecular weight of 474.59 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R)-2-(1H-benzimidazol-2-yl)pyrrolidine-1-carbonyl]-N-ethyl-N-phenylbenzenesulfonamide is sourced from PubChem (CID 51559618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).