[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone

C20H21ClN2O3S — CID 18108567

IUPAC[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)N1CCCC1
InChIInChI=1S/C20H21ClN2O3S/c21-19-8-7-17(13-18(19)20(24)22-10-3-4-11-22)27(25,26)23-12-9-15-5-1-2-6-16(15)14-23/h1-2,5-8,13H,3-4,9-12,14H2
InChIKeyNBVAPUMFNMDLOB-UHFFFAOYSA-N
MW404.92 g/mol
LogP3.32
Rot. Bonds3

About [2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone

[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone (PubChem CID 18108567) has the molecular formula C20H21ClN2O3S and a molecular weight of 404.92 g/mol. Its IUPAC name is [2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone.

Molecular Properties

Compound Name[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
PubChem CID18108567
Molecular FormulaC20H21ClN2O3S
Molecular Weight404.92 g/mol
Exact Mass404.10
IUPAC Name[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone
SMILESO=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)N1CCCC1
InChIInChI=1S/C20H21ClN2O3S/c21-19-8-7-17(13-18(19)20(24)22-10-3-4-11-22)27(25,26)23-12-9-15-5-1-2-6-16(15)14-23/h1-2,5-8,13H,3-4,9-12,14H2
InChIKeyNBVAPUMFNMDLOB-UHFFFAOYSA-N
XLogP3.32
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.92
LogP ≤ 53.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

(2-chloro-5-piperidin-1-ylsulfonylphenyl)-piperidin-1-ylmethanone
CID 1069862
3,4-dihydro-1H-isoquinolin-2-yl-(2-methyl-5-pyrrolidin-1-ylsulfonylphenyl)methanone
CID 26532522
[5-(azepan-1-ylsulfonyl)-2-methylphenyl]-(3,4-dihydro-1H-isoquinolin-2-yl)methanone
CID 28590324
(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-(4-methyl-1,4-diazepan-1-yl)methanone
CID 78769687
2-chloro-N-(4-chloro-2-fluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552954
6-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-1-ethyl-3-(piperidine-1-carbonyl)quinolin-4-one
CID 20859389
2-chloro-N-(2,4-difluorophenyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552751
2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-methyl-N-(thiophen-2-ylmethyl)benzamide
CID 55344689
2-chloro-N-[4-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]benzamide
CID 1087744
2-chloro-N-(cyclopropylmethyl)-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)-N-ethylbenzamide
CID 86939438
N-(3-acetylphenyl)-2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)benzamide
CID 16552776
(2-chloro-5-piperidin-1-ylsulfonylphenyl)-(4-hydroxypiperidin-1-yl)methanone
CID 78802539

Frequently Asked Questions

What is the IUPAC name of [2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone?
The IUPAC name of [2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone (CID 18108567) is [2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone.
What is the SMILES notation for [2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone?
The canonical SMILES for [2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone is O=C(c1cc(S(=O)(=O)N2CCc3ccccc3C2)ccc1Cl)N1CCCC1.
What is the InChIKey of [2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone?
The InChIKey is NBVAPUMFNMDLOB-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H21ClN2O3S/c21-19-8-7-17(13-18(19)20(24)22-10-3-4-11-22)27(25,26)23-12-9-15-5-1-2-6-16(15)14-23/h1-2,5-8,13H,3-4,9-12,14H2.
What are the key properties of [2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone?
[2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone has a molecular weight of 404.92 g/mol, XLogP of 3.32, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [2-chloro-5-(3,4-dihydro-1H-isoquinolin-2-ylsulfonyl)phenyl]-pyrrolidin-1-ylmethanone is sourced from PubChem (CID 18108567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).