2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid

C22H25N3O7S — CID 20793991

IUPAC2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C22H25N3O7S/c1-2-3-8-19(22(27)28)23-21(26)20-13-15-6-4-5-7-16(15)14-24(20)33(31,32)18-11-9-17(10-12-18)25(29)30/h4-7,9-12,19-20H,2-3,8,13-14H2,1H3,(H,23,26)(H,27,28)/t19?,20-/m0/s1
InChIKeyIBJRNMDLBMNPLA-ANYOKISRSA-N
MW475.52 g/mol
LogP2.47
Rot. Bonds9

About 2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid

2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (PubChem CID 20793991) has the molecular formula C22H25N3O7S and a molecular weight of 475.52 g/mol. Its IUPAC name is 2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.

Molecular Properties

Compound Name2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
PubChem CID20793991
Molecular FormulaC22H25N3O7S
Molecular Weight475.52 g/mol
Exact Mass475.14
IUPAC Name2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
SMILESCCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O
InChIInChI=1S/C22H25N3O7S/c1-2-3-8-19(22(27)28)23-21(26)20-13-15-6-4-5-7-16(15)14-24(20)33(31,32)18-11-9-17(10-12-18)25(29)30/h4-7,9-12,19-20H,2-3,8,13-14H2,1H3,(H,23,26)(H,27,28)/t19?,20-/m0/s1
InChIKeyIBJRNMDLBMNPLA-ANYOKISRSA-N
XLogP2.47
TPSA146.92 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.52
LogP ≤ 52.47
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[[(3S)-2-naphthalen-2-ylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 54089937
2-[[(3S)-2-[3-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 20793960
2-[[(3S)-2-[2-(trifluoromethyl)phenyl]sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid
CID 20793819
(2S)-2-[[1-(benzenesulfonyl)pyrrolidine-2-carbonyl]amino]hexanoic acid
CID 120615275
2-[[(3S)-2-(3,4-dimethoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]-4-methylpentanoic acid
CID 20793839
N-methyl-2-(4-propylphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 17486821
(3R)-2-(4-butoxyphenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 11784077
2-(4-methylphenyl)sulfonyl-N-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 47007269
(2S)-2-[[2-(4-nitrophenyl)acetyl]amino]hexanoic acid
CID 107143905
2-(benzenesulfonyl)-N-hydroxy-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 23523894
(3R)-2-[4-[(2S)-butan-2-yl]phenyl]sulfonyl-N-methyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 26009087
(2S)-2-[[2-(4-nitrophenyl)sulfanylacetyl]amino]hexanoic acid
CID 120614559

Frequently Asked Questions

What is the IUPAC name of 2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The IUPAC name of 2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid (CID 20793991) is 2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid.
What is the SMILES notation for 2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The canonical SMILES for 2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is CCCCC(NC(=O)[C@@H]1Cc2ccccc2CN1S(=O)(=O)c1ccc([N+](=O)[O-])cc1)C(=O)O.
What is the InChIKey of 2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
The InChIKey is IBJRNMDLBMNPLA-ANYOKISRSA-N. The full InChI is InChI=1S/C22H25N3O7S/c1-2-3-8-19(22(27)28)23-21(26)20-13-15-6-4-5-7-16(15)14-24(20)33(31,32)18-11-9-17(10-12-18)25(29)30/h4-7,9-12,19-20H,2-3,8,13-14H2,1H3,(H,23,26)(H,27,28)/t19?,20-/m0/s1.
What are the key properties of 2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid?
2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid has a molecular weight of 475.52 g/mol, XLogP of 2.47, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(3S)-2-(4-nitrophenyl)sulfonyl-3,4-dihydro-1H-isoquinoline-3-carbonyl]amino]hexanoic acid is sourced from PubChem (CID 20793991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).