N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide

C35H31N3O7S — CID 122223809

IUPACN-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(-c3ccccc3)c(CCC(=O)CN3C(=O)c4ccccc4C3=O)n(NS(=O)(=O)c3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C35H31N3O7S/c1-22-13-16-25(17-14-22)46(42,43)36-38-29(18-15-24(39)21-37-34(40)26-11-7-8-12-27(26)35(37)41)33(23-9-5-4-6-10-23)28-19-31(44-2)32(45-3)20-30(28)38/h4-14,16-17,19-20,36H,15,18,21H2,1-3H3
InChIKeyOZMODHJMOXYWNC-UHFFFAOYSA-N
MW637.71 g/mol
LogP5.36
Rot. Bonds11

About N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide

N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide (PubChem CID 122223809) has the molecular formula C35H31N3O7S and a molecular weight of 637.71 g/mol. Its IUPAC name is N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide
PubChem CID122223809
Molecular FormulaC35H31N3O7S
Molecular Weight637.71 g/mol
Exact Mass637.19
IUPAC NameN-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide
SMILESCOc1cc2c(-c3ccccc3)c(CCC(=O)CN3C(=O)c4ccccc4C3=O)n(NS(=O)(=O)c3ccc(C)cc3)c2cc1OC
InChIInChI=1S/C35H31N3O7S/c1-22-13-16-25(17-14-22)46(42,43)36-38-29(18-15-24(39)21-37-34(40)26-11-7-8-12-27(26)35(37)41)33(23-9-5-4-6-10-23)28-19-31(44-2)32(45-3)20-30(28)38/h4-14,16-17,19-20,36H,15,18,21H2,1-3H3
InChIKeyOZMODHJMOXYWNC-UHFFFAOYSA-N
XLogP5.36
TPSA124.01 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500637.71
LogP ≤ 55.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

1-[5,6-dimethoxy-1-(4-methylphenyl)sulfonyl-3-phenylindol-2-yl]-4,4-dimethylpentan-3-one
CID 102150027
4-(1,3-dioxoisoindol-2-yl)-2-[(4-phenylphenyl)sulfonylamino]butanoic acid
CID 18682832
5-(1,3-dioxoisoindol-2-yl)-4-oxopentanoic acid
CID 15049038
2-(1,3-dioxoisoindol-2-yl)-N-[2-[(2-methoxy-4,5-dimethylphenyl)sulfonylamino]ethyl]acetamide
CID 108572092
1-[2-(2-methoxyphenyl)ethyl]-3-(4-methylphenyl)sulfonylurea
CID 110754998
2-[4-[4-(methoxymethoxymethyl)-2-pyridinyl]-2-oxobutyl]isoindole-1,3-dione
CID 54037639
N-[[4-(difluoromethoxy)-3-methoxyphenyl]methyl]-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 9017557
ethyl 5-(1,3-dioxoisoindol-2-yl)-4-oxo(513C)pentanoate
CID 10924265
4-(1,3-dioxoisoindol-2-yl)-N-[4-[(4-methylphenyl)sulfonylamino]phenyl]butanamide
CID 1119719
(2-methoxyphenyl) 2-[(4-methylphenyl)sulfonylamino]acetate
CID 110670993
N-(2-amino-4,5-dimethoxyphenyl)-2-(1,3-dioxoisoindol-2-yl)acetamide
CID 28867086
N-[3-[(1,3-dioxoisoindol-2-yl)methyl]-4-methoxyphenyl]benzenesulfonamide
CID 1298364

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide (CID 122223809) is N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide is COc1cc2c(-c3ccccc3)c(CCC(=O)CN3C(=O)c4ccccc4C3=O)n(NS(=O)(=O)c3ccc(C)cc3)c2cc1OC.
What is the InChIKey of N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide?
The InChIKey is OZMODHJMOXYWNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H31N3O7S/c1-22-13-16-25(17-14-22)46(42,43)36-38-29(18-15-24(39)21-37-34(40)26-11-7-8-12-27(26)35(37)41)33(23-9-5-4-6-10-23)28-19-31(44-2)32(45-3)20-30(28)38/h4-14,16-17,19-20,36H,15,18,21H2,1-3H3.
What are the key properties of N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide?
N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide has a molecular weight of 637.71 g/mol, XLogP of 5.36, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(1,3-dioxoisoindol-2-yl)-3-oxobutyl]-5,6-dimethoxy-3-phenylindol-1-yl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 122223809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).