1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide

C23H23N3O4S — CID 172797608

IUPAC1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCOc1cccc(CS(=O)(=O)Nc2ccc(C3c4ccccc4CN3C(N)=O)cc2)c1
InChIInChI=1S/C23H23N3O4S/c1-30-20-7-4-5-16(13-20)15-31(28,29)25-19-11-9-17(10-12-19)22-21-8-3-2-6-18(21)14-26(22)23(24)27/h2-13,22,25H,14-15H2,1H3,(H2,24,27)
InChIKeyQKPYIPCMRDOBAO-UHFFFAOYSA-N
MW437.52 g/mol
LogP3.62
Rot. Bonds6

About 1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide

1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide (PubChem CID 172797608) has the molecular formula C23H23N3O4S and a molecular weight of 437.52 g/mol. Its IUPAC name is 1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide.

Molecular Properties

Compound Name1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide
PubChem CID172797608
Molecular FormulaC23H23N3O4S
Molecular Weight437.52 g/mol
Exact Mass437.14
IUPAC Name1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide
SMILESCOc1cccc(CS(=O)(=O)Nc2ccc(C3c4ccccc4CN3C(N)=O)cc2)c1
InChIInChI=1S/C23H23N3O4S/c1-30-20-7-4-5-16(13-20)15-31(28,29)25-19-11-9-17(10-12-19)22-21-8-3-2-6-18(21)14-26(22)23(24)27/h2-13,22,25H,14-15H2,1H3,(H2,24,27)
InChIKeyQKPYIPCMRDOBAO-UHFFFAOYSA-N
XLogP3.62
TPSA101.73 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.52
LogP ≤ 53.62
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-N-[(3-methoxyphenyl)methyl]-1-phenyl-3,4-dihydro-1H-isoquinoline-2-carboxamide
CID 168865360
N-(1-benzoyl-3,4-dihydro-2H-quinolin-7-yl)-1-(3-methoxyphenyl)methanesulfonamide
CID 43990206
N-(1-ethyl-2-oxo-3H-indol-5-yl)-1-(3-methoxyphenyl)methanesulfonamide
CID 41342478
2-[3-[(3-methoxyphenyl)methylsulfonylamino]cyclobutyl]acetic acid
CID 166289210
N-(4-acetylphenyl)-2-(3-methoxyphenyl)ethanesulfonamide
CID 110423627
(4S)-N-[(3-methoxyphenyl)methyl]-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747836
(4R)-N-[(3-methoxyphenyl)methyl]-4-phenyl-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 92747837
1-methoxy-3-[(3-methoxyphenyl)methylsulfonylmethyl]benzene
CID 20702839
2-[(3-methoxyphenyl)methylsulfamoyl]acetic acid
CID 43361997
4-(3,4-dimethoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4,6-dihydropyrrolo[1,2-a][1,4]benzodiazepine-5-carboxamide
CID 50790005
N-[3-(dimethylamino)-2-methylphenyl]-1-(3-methoxyphenyl)methanesulfonamide
CID 75522855
1-(2-hydroxy-2,3-dihydro-1H-inden-1-yl)-3-[(3-methoxyphenyl)methyl]urea
CID 110894801

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The IUPAC name of 1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide (CID 172797608) is 1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide.
What is the SMILES notation for 1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The canonical SMILES for 1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide is COc1cccc(CS(=O)(=O)Nc2ccc(C3c4ccccc4CN3C(N)=O)cc2)c1.
What is the InChIKey of 1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide?
The InChIKey is QKPYIPCMRDOBAO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23N3O4S/c1-30-20-7-4-5-16(13-20)15-31(28,29)25-19-11-9-17(10-12-19)22-21-8-3-2-6-18(21)14-26(22)23(24)27/h2-13,22,25H,14-15H2,1H3,(H2,24,27).
What are the key properties of 1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide?
1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide has a molecular weight of 437.52 g/mol, XLogP of 3.62, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(3-methoxyphenyl)methylsulfonylamino]phenyl]-1,3-dihydroisoindole-2-carboxamide is sourced from PubChem (CID 172797608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).