N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen

C25H29N3O3S — CID 159288662

IUPACN-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen
SMILESCc1cc(C)c(CN2Cc3ccccc3C2C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1.[H][H]
InChIInChI=1S/C25H27N3O3S.H2/c1-16-12-17(2)23(18(3)13-16)15-28-14-19-6-4-5-7-22(19)24(28)25(29)27-32(30,31)21-10-8-20(26)9-11-21;/h4-13,24H,14-15,26H2,1-3H3,(H,27,29);1H
InChIKeyKZVGVMARCLTPJC-UHFFFAOYSA-N
MW451.59 g/mol
LogP4.00
Rot. Bonds5

About N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen

N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen (PubChem CID 159288662) has the molecular formula C25H29N3O3S and a molecular weight of 451.59 g/mol. Its IUPAC name is N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen.

Molecular Properties

Compound NameN-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen
PubChem CID159288662
Molecular FormulaC25H29N3O3S
Molecular Weight451.59 g/mol
Exact Mass451.19
IUPAC NameN-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen
SMILESCc1cc(C)c(CN2Cc3ccccc3C2C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1.[H][H]
InChIInChI=1S/C25H27N3O3S.H2/c1-16-12-17(2)23(18(3)13-16)15-28-14-19-6-4-5-7-22(19)24(28)25(29)27-32(30,31)21-10-8-20(26)9-11-21;/h4-13,24H,14-15,26H2,1-3H3,(H,27,29);1H
InChIKeyKZVGVMARCLTPJC-UHFFFAOYSA-N
XLogP4.00
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500451.59
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide
CID 121251294
N-(4-aminophenyl)sulfonyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxamide
CID 121251964
N-[(6-amino-2-pyridinyl)sulfonyl]-5-methyl-2-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-3-carboxamide
CID 121251980
4-prop-1-en-2-yl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxylic acid
CID 121252503
(2S,4S)-N-[(6-amino-2-pyridinyl)sulfonyl]-4-phenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 121253129
1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone
CID 158580353
N-(benzenesulfonyl)-3-tert-butyl-1-[(2,4,6-trimethylphenyl)methyl]pyrazole-5-carboxamide
CID 121250562
2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71830124
N-(4-aminophenyl)sulfonyl-2-(1,3-dioxoisoindol-2-yl)propanamide
CID 127111058
N-(3-aminophenyl)sulfonyl-7-methyl-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxamide
CID 121251851
4-methyl-3-[(2,4,6-trimethylphenyl)methylsulfonyl]aniline
CID 81192384
N-[4-(aminomethyl)phenyl]sulfonyl-2,3-dihydro-1H-indene-2-carboxamide
CID 112521990

Frequently Asked Questions

What is the IUPAC name of N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen?
The IUPAC name of N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen (CID 159288662) is N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen.
What is the SMILES notation for N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen?
The canonical SMILES for N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen is Cc1cc(C)c(CN2Cc3ccccc3C2C(=O)NS(=O)(=O)c2ccc(N)cc2)c(C)c1.[H][H].
What is the InChIKey of N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen?
The InChIKey is KZVGVMARCLTPJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27N3O3S.H2/c1-16-12-17(2)23(18(3)13-16)15-28-14-19-6-4-5-7-22(19)24(28)25(29)27-32(30,31)21-10-8-20(26)9-11-21;/h4-13,24H,14-15,26H2,1-3H3,(H,27,29);1H.
What are the key properties of N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen?
N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen has a molecular weight of 451.59 g/mol, XLogP of 4.00, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen is sourced from PubChem (CID 159288662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).