(3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H20N4O4S — CID 49454428

IUPAC(3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(N)=O)ccc21
InChIInChI=1S/C19H20N4O4S/c1-21-15-8-7-14(10-16(15)22(2)19(21)25)28(26,27)23-11-13-6-4-3-5-12(13)9-17(23)18(20)24/h3-8,10,17H,9,11H2,1-2H3,(H2,20,24)/t17-/m0/s1
InChIKeyGZUVVJQCKZXHPB-KRWDZBQOSA-N
MW400.46 g/mol
LogP0.48
Rot. Bonds3

About (3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 49454428) has the molecular formula C19H20N4O4S and a molecular weight of 400.46 g/mol. Its IUPAC name is (3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID49454428
Molecular FormulaC19H20N4O4S
Molecular Weight400.46 g/mol
Exact Mass400.12
IUPAC Name(3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCn1c(=O)n(C)c2cc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(N)=O)ccc21
InChIInChI=1S/C19H20N4O4S/c1-21-15-8-7-14(10-16(15)22(2)19(21)25)28(26,27)23-11-13-6-4-3-5-12(13)9-17(23)18(20)24/h3-8,10,17H,9,11H2,1-2H3,(H2,20,24)/t17-/m0/s1
InChIKeyGZUVVJQCKZXHPB-KRWDZBQOSA-N
XLogP0.48
TPSA107.40 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500400.46
LogP ≤ 50.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonylpyrrolidine-2-carboxamide
CID 49454548
2-(2,3,4,5,6-pentamethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 42888418
methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate
CID 42888455
(3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 41013153
(3S)-2-(2,4,6-trimethylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935078
methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate
CID 47080063
(3S)-2-(dimethylsulfamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47081758
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
(3S)-2-(5-methylthiophen-2-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 55935678
(3S)-2-(5-fluoro-2-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 39626541
2-thiophen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 2938689
(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 2434906

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 49454428) is (3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is Cn1c(=O)n(C)c2cc(S(=O)(=O)N3Cc4ccccc4C[C@H]3C(N)=O)ccc21.
What is the InChIKey of (3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is GZUVVJQCKZXHPB-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H20N4O4S/c1-21-15-8-7-14(10-16(15)22(2)19(21)25)28(26,27)23-11-13-6-4-3-5-12(13)9-17(23)18(20)24/h3-8,10,17H,9,11H2,1-2H3,(H2,20,24)/t17-/m0/s1.
What are the key properties of (3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 400.46 g/mol, XLogP of 0.48, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 49454428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).