N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate

C19H21N4O5S- — CID 91895888

IUPACN-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
SMILESCNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)NCc1ccccc1
InChIInChI=1S/C19H22N4O5S/c1-20-18(24)17-10-14-7-8-16(22-29(26,27)28)9-15(14)12-23(17)19(25)21-11-13-5-3-2-4-6-13/h2-9,17,22H,10-12H2,1H3,(H,20,24)(H,21,25)(H,26,27,28)/p-1/t17-/m0/s1
InChIKeyRIGWVNPBGJUVDI-KRWDZBQOSA-M
MW417.47 g/mol
LogP0.94
Rot. Bonds5

About N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate

N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate (PubChem CID 91895888) has the molecular formula C19H21N4O5S- and a molecular weight of 417.47 g/mol. Its IUPAC name is N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate.

Molecular Properties

Compound NameN-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
PubChem CID91895888
Molecular FormulaC19H21N4O5S-
Molecular Weight417.47 g/mol
Exact Mass417.12
IUPAC NameN-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
SMILESCNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)NCc1ccccc1
InChIInChI=1S/C19H22N4O5S/c1-20-18(24)17-10-14-7-8-16(22-29(26,27)28)9-15(14)12-23(17)19(25)21-11-13-5-3-2-4-6-13/h2-9,17,22H,10-12H2,1H3,(H,20,24)(H,21,25)(H,26,27,28)/p-1/t17-/m0/s1
InChIKeyRIGWVNPBGJUVDI-KRWDZBQOSA-M
XLogP0.94
TPSA130.67 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500417.47
LogP ≤ 50.94
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

N-[(3S)-3-(methylcarbamoyl)-2-(5-phenylpentanoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
CID 91895890
N-[(3R)-3-(methylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate
CID 91895891
1-N-benzyl-2-N-methylpyrrolidine-1,2-dicarboxamide
CID 47085421
N-benzyl-2-methylsulfonyl-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 4082054
[(3S)-3-(ethylcarbamoyl)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-isoquinolin-7-yl]sulfamic acid
CID 11165472
2-N,7-diethyl-3-N,6-dimethyl-3,4-dihydro-1H-isoquinoline-2,3-dicarboxamide
CID 90977807
(3R)-2-(ethylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 61188864
N-benzyl-7-sulfamoyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 110354899
(3R)-2-acetyl-N-[(3-methylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 95292302
(3R)-2-(3-methylbut-2-enylcarbamoyl)-3,4-dihydro-1H-isoquinoline-3-carboxylic acid
CID 106191534
(2S)-2-N-methyl-1-N-(2-phenylethyl)-2,3-dihydroindole-1,2-dicarboxamide
CID 41232413
tert-butyl (3S)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinoline-2-carboxylate
CID 18394404

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
The IUPAC name of N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate (CID 91895888) is N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate.
What is the SMILES notation for N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
The canonical SMILES for N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate is CNC(=O)[C@@H]1Cc2ccc(NS(=O)(=O)[O-])cc2CN1C(=O)NCc1ccccc1.
What is the InChIKey of N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
The InChIKey is RIGWVNPBGJUVDI-KRWDZBQOSA-M. The full InChI is InChI=1S/C19H22N4O5S/c1-20-18(24)17-10-14-7-8-16(22-29(26,27)28)9-15(14)12-23(17)19(25)21-11-13-5-3-2-4-6-13/h2-9,17,22H,10-12H2,1H3,(H,20,24)(H,21,25)(H,26,27,28)/p-1/t17-/m0/s1.
What are the key properties of N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate?
N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate has a molecular weight of 417.47 g/mol, XLogP of 0.94, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-2-(benzylcarbamoyl)-3-(methylcarbamoyl)-3,4-dihydro-1H-isoquinolin-7-yl]sulfamate is sourced from PubChem (CID 91895888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).