(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide

C23H31N3O4S — CID 32767541

IUPAC(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC(C)(C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H31N3O4S/c1-17(25-31(28,29)21-11-9-20(30-4)10-12-21)22(27)24-16-23(2,3)26-14-13-18-7-5-6-8-19(18)15-26/h5-12,17,25H,13-16H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyUSQKBNLEIYSWLL-KRWDZBQOSA-N
MW445.59 g/mol
LogP2.32
Rot. Bonds8

About (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide

(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide (PubChem CID 32767541) has the molecular formula C23H31N3O4S and a molecular weight of 445.59 g/mol. Its IUPAC name is (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide.

Molecular Properties

Compound Name(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
PubChem CID32767541
Molecular FormulaC23H31N3O4S
Molecular Weight445.59 g/mol
Exact Mass445.20
IUPAC Name(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide
SMILESCOc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC(C)(C)N2CCc3ccccc3C2)cc1
InChIInChI=1S/C23H31N3O4S/c1-17(25-31(28,29)21-11-9-20(30-4)10-12-21)22(27)24-16-23(2,3)26-14-13-18-7-5-6-8-19(18)15-26/h5-12,17,25H,13-16H2,1-4H3,(H,24,27)/t17-/m0/s1
InChIKeyUSQKBNLEIYSWLL-KRWDZBQOSA-N
XLogP2.32
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500445.59
LogP ≤ 52.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide with MolForge

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Related Compounds

N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-(4-methoxyphenoxy)propanamide
CID 55591982
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-3,5-dimethoxybenzamide
CID 32765219
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-4-[(2-methoxyphenyl)sulfamoyl]benzamide
CID 32766654
2-[(4-methoxyphenyl)sulfonylamino]-N-phenylpropanamide
CID 2980013
(2S)-2-[(4-methoxyphenyl)sulfonylamino]-N-(2-phenylethyl)propanamide
CID 40640573
N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-methoxybenzamide
CID 32764937
2-[(4-chlorophenyl)sulfonylamino]-N-(2-methyl-2-morpholin-4-ylpropyl)propanamide
CID 55348116
3-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]butanamide
CID 119850056
(2S)-2-[(4-tert-butylphenyl)sulfonylamino]-N-[(4-methoxyphenyl)methyl]propanamide
CID 9208122
N-butyl-2-[(4-methoxyphenyl)sulfonylamino]propanamide
CID 3558322
2-amino-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]acetamide;dihydrochloride
CID 119850045
2-[(4-methoxyphenyl)sulfonylamino]-N-(3-methoxypropyl)propanamide
CID 5026363

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The IUPAC name of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide (CID 32767541) is (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide.
What is the SMILES notation for (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The canonical SMILES for (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide is COc1ccc(S(=O)(=O)N[C@@H](C)C(=O)NCC(C)(C)N2CCc3ccccc3C2)cc1.
What is the InChIKey of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
The InChIKey is USQKBNLEIYSWLL-KRWDZBQOSA-N. The full InChI is InChI=1S/C23H31N3O4S/c1-17(25-31(28,29)21-11-9-20(30-4)10-12-21)22(27)24-16-23(2,3)26-14-13-18-7-5-6-8-19(18)15-26/h5-12,17,25H,13-16H2,1-4H3,(H,24,27)/t17-/m0/s1.
What are the key properties of (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide?
(2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide has a molecular weight of 445.59 g/mol, XLogP of 2.32, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-methylpropyl]-2-[(4-methoxyphenyl)sulfonylamino]propanamide is sourced from PubChem (CID 32767541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).