6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide

C28H40N2O4S — CID 135000013

IUPAC6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide
SMILESCOC(C)(C)c1c(C)c2c(c(C)c1C(=O)N(C(C)C)C(C)C)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C28H40N2O4S/c1-17(2)30(18(3)4)27(31)25-20(6)23-15-29(35(32,33)22-13-11-19(5)12-14-22)16-24(23)21(7)26(25)28(8,9)34-10/h11-14,17-18H,15-16H2,1-10H3
InChIKeyGEGZPAAAXOZJSV-UHFFFAOYSA-N
MW500.71 g/mol
LogP5.46
Rot. Bonds7

About 6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide

6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide (PubChem CID 135000013) has the molecular formula C28H40N2O4S and a molecular weight of 500.71 g/mol. Its IUPAC name is 6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide.

Molecular Properties

Compound Name6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide
PubChem CID135000013
Molecular FormulaC28H40N2O4S
Molecular Weight500.71 g/mol
Exact Mass500.27
IUPAC Name6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide
SMILESCOC(C)(C)c1c(C)c2c(c(C)c1C(=O)N(C(C)C)C(C)C)CN(S(=O)(=O)c1ccc(C)cc1)C2
InChIInChI=1S/C28H40N2O4S/c1-17(2)30(18(3)4)27(31)25-20(6)23-15-29(35(32,33)22-13-11-19(5)12-14-22)16-24(23)21(7)26(25)28(8,9)34-10/h11-14,17-18H,15-16H2,1-10H3
InChIKeyGEGZPAAAXOZJSV-UHFFFAOYSA-N
XLogP5.46
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.71
LogP ≤ 55.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze 6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

6-(2-methoxypropan-2-yl)-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide
CID 102476325
methyl 7-methyl-2-(4-methylphenyl)sulfonyl-6-[2-(oxolan-2-yloxy)ethyl]-1,3-dihydroisoindole-4-carboxylate
CID 132578791
4,7-dimethyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindol-5-ol
CID 25259017
propan-2-yl 4,6-bis(2-methoxynaphthalen-1-yl)-7-methyl-2-(4-methylphenyl)sulfonyl-1,3-dihydroisoindole-5-carboxylate
CID 51357786
3,5-dimethylidene-1-(4-methylphenyl)sulfonylpiperidine
CID 14174967
methyl (2R)-2-[[1-(4-methylphenyl)sulfonylpiperidin-4-yl]amino]propanoate
CID 129352639
2-[1-(4-methylphenyl)sulfonylazetidin-3-yl]propanoic acid
CID 116681735
2-methoxy-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 9495897
methyl (2R)-4-(4-methylphenyl)sulfonylmorpholine-2-carboxylate
CID 171059500
2-methyl-N-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]propanamide
CID 18143240
methyl 2-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]acetate
CID 11609299
[(2S)-1-(4-methylphenyl)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 2553685

Frequently Asked Questions

What is the IUPAC name of 6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide?
The IUPAC name of 6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide (CID 135000013) is 6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide.
What is the SMILES notation for 6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide?
The canonical SMILES for 6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide is COC(C)(C)c1c(C)c2c(c(C)c1C(=O)N(C(C)C)C(C)C)CN(S(=O)(=O)c1ccc(C)cc1)C2.
What is the InChIKey of 6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide?
The InChIKey is GEGZPAAAXOZJSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H40N2O4S/c1-17(2)30(18(3)4)27(31)25-20(6)23-15-29(35(32,33)22-13-11-19(5)12-14-22)16-24(23)21(7)26(25)28(8,9)34-10/h11-14,17-18H,15-16H2,1-10H3.
What are the key properties of 6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide?
6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide has a molecular weight of 500.71 g/mol, XLogP of 5.46, 7 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(2-methoxypropan-2-yl)-4,7-dimethyl-2-(4-methylphenyl)sulfonyl-N,N-di(propan-2-yl)-1,3-dihydroisoindole-5-carboxamide is sourced from PubChem (CID 135000013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).