N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide

C20H21ClN4O3S — CID 60620375

IUPACN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21ClN4O3S/c1-13(19-23-17-6-2-3-7-18(17)24-19)22-20(26)15-12-14(8-9-16(15)21)29(27,28)25-10-4-5-11-25/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,22,26)(H,23,24)/t13-/m0/s1
InChIKeySHEGFTHOUKIECS-ZDUSSCGKSA-N
MW432.93 g/mol
LogP3.49
Rot. Bonds5

About N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide

N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 60620375) has the molecular formula C20H21ClN4O3S and a molecular weight of 432.93 g/mol. Its IUPAC name is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID60620375
Molecular FormulaC20H21ClN4O3S
Molecular Weight432.93 g/mol
Exact Mass432.10
IUPAC NameN-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
SMILESC[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1nc2ccccc2[nH]1
InChIInChI=1S/C20H21ClN4O3S/c1-13(19-23-17-6-2-3-7-18(17)24-19)22-20(26)15-12-14(8-9-16(15)21)29(27,28)25-10-4-5-11-25/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,22,26)(H,23,24)/t13-/m0/s1
InChIKeySHEGFTHOUKIECS-ZDUSSCGKSA-N
XLogP3.49
TPSA95.16 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 53.49
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-(1H-benzimidazol-2-yl)-3-methylbutyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55430343
N-[1-(1H-benzimidazol-2-yl)ethyl]-5-bromo-2-chlorobenzamide
CID 78806072
2-chloro-N-[(1S)-1-phenylethyl]-5-piperidin-1-ylsulfonylbenzamide
CID 51421106
2-chloro-N-[(1R)-1-pyridin-2-ylethyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 9362538
N-[4-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 26264651
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-methyl-5-methylsulfonylbenzamide
CID 18116353
N-[3-(1H-benzimidazol-2-yl)phenyl]-2-chloro-5-piperidin-1-ylsulfonylbenzamide
CID 39911760
N-[1-(1H-benzimidazol-2-yl)ethyl]-4-bromo-2-chlorobenzamide
CID 60509453
N-[1-(1H-benzimidazol-2-yl)ethyl]-2-chlorofuran-3-carboxamide
CID 106688409
5-(azepan-1-ylsulfonyl)-2-chloro-N-[1-(4-methylphenyl)ethyl]benzamide
CID 43908230
2-chloro-5-pyrrolidin-1-ylsulfonyl-N-[1-(2,4,5-trimethylphenyl)ethyl]benzamide
CID 133218003
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 60620449

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide (CID 60620375) is N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide is C[C@H](NC(=O)c1cc(S(=O)(=O)N2CCCC2)ccc1Cl)c1nc2ccccc2[nH]1.
What is the InChIKey of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is SHEGFTHOUKIECS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C20H21ClN4O3S/c1-13(19-23-17-6-2-3-7-18(17)24-19)22-20(26)15-12-14(8-9-16(15)21)29(27,28)25-10-4-5-11-25/h2-3,6-9,12-13H,4-5,10-11H2,1H3,(H,22,26)(H,23,24)/t13-/m0/s1.
What are the key properties of N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide?
N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 432.93 g/mol, XLogP of 3.49, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-1-(1H-benzimidazol-2-yl)ethyl]-2-chloro-5-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 60620375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).