N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide

C29H34N6O5S — CID 91479972

IUPACN-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide
SMILESCOc1c(NC(=O)c2cccc(N3CC(C(=O)NCc4ccccc4)N=N3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H34N6O5S/c1-29(2,3)21-15-23(26(40-4)24(16-21)33-41(5,38)39)31-27(36)20-12-9-13-22(14-20)35-18-25(32-34-35)28(37)30-17-19-10-7-6-8-11-19/h6-16,25,33H,17-18H2,1-5H3,(H,30,37)(H,31,36)
InChIKeyFCEWMLPZCGBSBZ-UHFFFAOYSA-N
MW578.70 g/mol
LogP4.49
Rot. Bonds9

About N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide

N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide (PubChem CID 91479972) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide.

Molecular Properties

Compound NameN-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide
PubChem CID91479972
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC NameN-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide
SMILESCOc1c(NC(=O)c2cccc(N3CC(C(=O)NCc4ccccc4)N=N3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H34N6O5S/c1-29(2,3)21-15-23(26(40-4)24(16-21)33-41(5,38)39)31-27(36)20-12-9-13-22(14-20)35-18-25(32-34-35)28(37)30-17-19-10-7-6-8-11-19/h6-16,25,33H,17-18H2,1-5H3,(H,30,37)(H,31,36)
InChIKeyFCEWMLPZCGBSBZ-UHFFFAOYSA-N
XLogP4.49
TPSA141.56 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.49
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-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

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(6-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 90704219
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-phenylmethoxybenzamide
CID 67491415
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-fluoro-3-(4-pyridin-3-yl-4,5-dihydrotriazol-1-yl)benzamide
CID 91312095
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[4-(2-methyl-3-pyridinyl)-4,5-dihydrotriazol-1-yl]benzamide
CID 91070095
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-fluoro-4-methyl-5-phenylmethoxybenzamide
CID 67217582
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[4-(3-cyclopropyl-2-propan-2-ylimidazol-4-yl)-4,5-dihydrotriazol-1-yl]-4-methylbenzamide
CID 90924404
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-1-methyl-7-phenylmethoxyindole-2-carboxamide
CID 58608271
benzyl N-[2-[4-[(Z)-1-amino-2-[N-amino-5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylanilino]ethenyl]-1-phenylpyrazol-5-yl]ethyl]carbamate
CID 71012570
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-ethynyl-4-methylbenzamide
CID 59495612
3-[5-[2-(4-benzylpiperazin-1-yl)-1-methyl-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]-N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methylbenzamide
CID 71022764
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-[3-methyl-2-(2-phenylpropan-2-yl)-4,5-dihydroimidazol-4-yl]-1,2-dihydrotriazol-3-yl]benzamide
CID 71194987
3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
CID 58784903

Frequently Asked Questions

What is the IUPAC name of N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide?
The IUPAC name of N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide (CID 91479972) is N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide.
What is the SMILES notation for N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide?
The canonical SMILES for N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide is COc1c(NC(=O)c2cccc(N3CC(C(=O)NCc4ccccc4)N=N3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide?
The InChIKey is FCEWMLPZCGBSBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-29(2,3)21-15-23(26(40-4)24(16-21)33-41(5,38)39)31-27(36)20-12-9-13-22(14-20)35-18-25(32-34-35)28(37)30-17-19-10-7-6-8-11-19/h6-16,25,33H,17-18H2,1-5H3,(H,30,37)(H,31,36).
What are the key properties of N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide?
N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide has a molecular weight of 578.70 g/mol, XLogP of 4.49, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzyl-1-[3-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]phenyl]-4,5-dihydrotriazole-4-carboxamide is sourced from PubChem (CID 91479972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).