(3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

C19H21N3O5S — CID 41013153

IUPAC(3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)ccc1NC(C)=O
InChIInChI=1S/C19H21N3O5S/c1-12(23)21-16-8-7-15(10-18(16)27-2)28(25,26)22-11-14-6-4-3-5-13(14)9-17(22)19(20)24/h3-8,10,17H,9,11H2,1-2H3,(H2,20,24)(H,21,23)/t17-/m0/s1
InChIKeyNMNSNDSAXKVLBU-KRWDZBQOSA-N
MW403.46 g/mol
LogP1.25
Rot. Bonds5

About (3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide

(3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (PubChem CID 41013153) has the molecular formula C19H21N3O5S and a molecular weight of 403.46 g/mol. Its IUPAC name is (3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.

Molecular Properties

Compound Name(3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
PubChem CID41013153
Molecular FormulaC19H21N3O5S
Molecular Weight403.46 g/mol
Exact Mass403.12
IUPAC Name(3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
SMILESCOc1cc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)ccc1NC(C)=O
InChIInChI=1S/C19H21N3O5S/c1-12(23)21-16-8-7-15(10-18(16)27-2)28(25,26)22-11-14-6-4-3-5-13(14)9-17(22)19(20)24/h3-8,10,17H,9,11H2,1-2H3,(H2,20,24)(H,21,23)/t17-/m0/s1
InChIKeyNMNSNDSAXKVLBU-KRWDZBQOSA-N
XLogP1.25
TPSA118.80 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.46
LogP ≤ 51.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 1086687
methyl 4-[(3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl)sulfonyl]benzoate
CID 42888455
N-(4-bromophenyl)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 5195264
N-(3,4-dimethoxyphenyl)-2-(4-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 53091369
(3S)-N-(3,4-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 94072267
3-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]propanoic acid
CID 59109781
(3S)-2-(1,3-dimethyl-2-oxobenzimidazol-5-yl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 49454428
methyl 3-[4-[[(3S)-3-carbamoyl-3,4-dihydro-1H-isoquinolin-2-yl]sulfonyl]phenyl]propanoate
CID 47080063
(3R)-2-(3,4-dimethoxyphenyl)sulfonyl-N-hexyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 26864527
2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid
CID 20793839
(3R)-N-(2,5-dimethoxyphenyl)-2-(4-methylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95075354
2-(benzenesulfonyl)-N-(2-methoxy-5-piperidin-1-ylsulfonylphenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4854384

Frequently Asked Questions

What is the IUPAC name of (3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The IUPAC name of (3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide (CID 41013153) is (3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide.
What is the SMILES notation for (3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The canonical SMILES for (3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is COc1cc(S(=O)(=O)N2Cc3ccccc3C[C@H]2C(N)=O)ccc1NC(C)=O.
What is the InChIKey of (3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
The InChIKey is NMNSNDSAXKVLBU-KRWDZBQOSA-N. The full InChI is InChI=1S/C19H21N3O5S/c1-12(23)21-16-8-7-15(10-18(16)27-2)28(25,26)22-11-14-6-4-3-5-13(14)9-17(22)19(20)24/h3-8,10,17H,9,11H2,1-2H3,(H2,20,24)(H,21,23)/t17-/m0/s1.
What are the key properties of (3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide?
(3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide has a molecular weight of 403.46 g/mol, XLogP of 1.25, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-2-(4-acetamido-3-methoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide is sourced from PubChem (CID 41013153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).