N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide

C27H30N2O3S — CID 121251294

IUPACN-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide
SMILESCc1cc(C)c(CN2CCCc3ccccc3C2C(=O)NS(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C27H30N2O3S/c1-19-16-20(2)25(21(3)17-19)18-29-15-9-11-22-10-7-8-14-24(22)26(29)27(30)28-33(31,32)23-12-5-4-6-13-23/h4-8,10,12-14,16-17,26H,9,11,15,18H2,1-3H3,(H,28,30)
InChIKeyINODUUTVFGJOQV-UHFFFAOYSA-N
MW462.62 g/mol
LogP4.61
Rot. Bonds5

About N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide

N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide (PubChem CID 121251294) has the molecular formula C27H30N2O3S and a molecular weight of 462.62 g/mol. Its IUPAC name is N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide
PubChem CID121251294
Molecular FormulaC27H30N2O3S
Molecular Weight462.62 g/mol
Exact Mass462.20
IUPAC NameN-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide
SMILESCc1cc(C)c(CN2CCCc3ccccc3C2C(=O)NS(=O)(=O)c2ccccc2)c(C)c1
InChIInChI=1S/C27H30N2O3S/c1-19-16-20(2)25(21(3)17-19)18-29-15-9-11-22-10-7-8-14-24(22)26(29)27(30)28-33(31,32)23-12-5-4-6-13-23/h4-8,10,12-14,16-17,26H,9,11,15,18H2,1-3H3,(H,28,30)
InChIKeyINODUUTVFGJOQV-UHFFFAOYSA-N
XLogP4.61
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.62
LogP ≤ 54.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-(4-aminophenyl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindole-1-carboxamide;molecular hydrogen
CID 159288662
2-propanoyl-N-[(2,4,6-trimethylphenyl)methyl]-3,4-dihydro-1H-isoquinoline-1-carboxamide
CID 71830124
(2S)-N-(benzenesulfonyl)-1-benzylpyrrolidine-2-carboxamide
CID 97249158
3,3-dimethyl-N-(6-oxocyclohexa-1,3-dien-1-yl)sulfonyl-2-[(2,4,6-trimethylphenyl)methyl]-1H-isoindole-1-carboxamide
CID 159042245
2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
CID 10026942
1-(benzenesulfonyl)-N-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 78851954
N-(benzenesulfonyl)-6-fluoro-1-[(2,4,6-trimethylphenyl)methyl]indole-2-carboxamide
CID 121252418
2-[3-(benzenesulfonamido)propanoyl]-3,4-dihydro-1H-isoquinoline-1-carboxylic acid
CID 120521015
(2S,4S)-N-[(6-amino-2-pyridinyl)sulfonyl]-4-phenyl-1-[(2,4,6-trimethylphenyl)methyl]pyrrolidine-2-carboxamide
CID 121253129
2-(1-methyl-3,4-dihydro-1H-isoquinolin-2-yl)-N-(2,4,6-trimethylphenyl)acetamide
CID 171702269
1-[4-bromo-2-[(2,4,6-trimethylphenyl)methyl]-1,3-dihydroisoindol-1-yl]ethanone
CID 158580353
(1S)-N-(4-methoxy-3-methylphenyl)sulfonyl-2,3-dihydro-1H-indene-1-carboxamide
CID 95330686

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide?
The IUPAC name of N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide (CID 121251294) is N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide.
What is the SMILES notation for N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide?
The canonical SMILES for N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide is Cc1cc(C)c(CN2CCCc3ccccc3C2C(=O)NS(=O)(=O)c2ccccc2)c(C)c1.
What is the InChIKey of N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide?
The InChIKey is INODUUTVFGJOQV-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30N2O3S/c1-19-16-20(2)25(21(3)17-19)18-29-15-9-11-22-10-7-8-14-24(22)26(29)27(30)28-33(31,32)23-12-5-4-6-13-23/h4-8,10,12-14,16-17,26H,9,11,15,18H2,1-3H3,(H,28,30).
What are the key properties of N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide?
N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide has a molecular weight of 462.62 g/mol, XLogP of 4.61, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-2-[(2,4,6-trimethylphenyl)methyl]-1,3,4,5-tetrahydro-2-benzazepine-1-carboxamide is sourced from PubChem (CID 121251294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).