(3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

C23H27ClN4O4S — CID 55936094

IUPAC(3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C23H27ClN4O4S/c24-19-8-7-18(33(31,32)28-10-3-4-11-28)14-20(19)26-22(29)9-12-27-15-17-6-2-1-5-16(17)13-21(27)23(25)30/h1-2,5-8,14,21H,3-4,9-13,15H2,(H2,25,30)(H,26,29)/t21-/m0/s1
InChIKeyPYLWACFLODHZEK-NRFANRHFSA-N
MW491.01 g/mol
LogP2.37
Rot. Bonds7

About (3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 55936094) has the molecular formula C23H27ClN4O4S and a molecular weight of 491.01 g/mol. Its IUPAC name is (3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID55936094
Molecular FormulaC23H27ClN4O4S
Molecular Weight491.01 g/mol
Exact Mass490.14
IUPAC Name(3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESNC(=O)[C@@H]1Cc2ccccc2CN1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl
InChIInChI=1S/C23H27ClN4O4S/c24-19-8-7-18(33(31,32)28-10-3-4-11-28)14-20(19)26-22(29)9-12-27-15-17-6-2-1-5-16(17)13-21(27)23(25)30/h1-2,5-8,14,21H,3-4,9-13,15H2,(H2,25,30)(H,26,29)/t21-/m0/s1
InChIKeyPYLWACFLODHZEK-NRFANRHFSA-N
XLogP2.37
TPSA112.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500491.01
LogP ≤ 52.37
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(3,4-dihydro-1H-isoquinolin-2-yl)acetamide
CID 4151787
(3S)-2-[3-(5-chloro-2-methoxyanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55936092
2-(azepan-1-yl)-N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)acetamide
CID 4818242
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-phenylsulfanylacetamide
CID 3984580
(3S)-2-[2-(4-morpholin-4-ylsulfonylanilino)-2-oxoethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55934907
3-[(2-amino-2-oxoethyl)-propan-2-ylamino]-N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 55482618
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-3-[cycloheptyl(methyl)amino]propanamide
CID 55482031
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(benzotriazol-1-yl)acetamide
CID 17415444
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-cyclopentylsulfanylacetamide
CID 7395638
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 3312619
N-(2-chlorophenyl)-3-(5-piperidin-1-ylsulfonylbenzotriazol-1-yl)propanamide
CID 53064382
(3R)-2-[2-oxo-2-(2-pyrrolidin-1-ylanilino)ethyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41024191

Frequently Asked Questions

What is the IUPAC name of (3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 55936094) is (3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is NC(=O)[C@@H]1Cc2ccccc2CN1CCC(=O)Nc1cc(S(=O)(=O)N2CCCC2)ccc1Cl.
What is the InChIKey of (3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is PYLWACFLODHZEK-NRFANRHFSA-N. The full InChI is InChI=1S/C23H27ClN4O4S/c24-19-8-7-18(33(31,32)28-10-3-4-11-28)14-20(19)26-22(29)9-12-27-15-17-6-2-1-5-16(17)13-21(27)23(25)30/h1-2,5-8,14,21H,3-4,9-13,15H2,(H2,25,30)(H,26,29)/t21-/m0/s1.
What are the key properties of (3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 491.01 g/mol, XLogP of 2.37, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-[3-(2-chloro-5-pyrrolidin-1-ylsulfonylanilino)-3-oxopropyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 55936094), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).