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

C29H34N6O5S — CID 58784903

IUPAC3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)Nc4ccccc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H34N6O5S/c1-18-12-13-19(14-25(18)35-17-24(32-34-35)28(37)30-21-10-8-7-9-11-21)27(36)31-22-15-20(29(2,3)4)16-23(26(22)40-5)33-41(6,38)39/h7-17,32-34H,1-6H3,(H,30,37)(H,31,36)
InChIKeyHPNHQEBPURDFDR-UHFFFAOYSA-N
MW578.70 g/mol
LogP4.23
Rot. Bonds8

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

3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide (PubChem CID 58784903) has the molecular formula C29H34N6O5S and a molecular weight of 578.70 g/mol. Its IUPAC name is 3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide.

Molecular Properties

Compound Name3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
PubChem CID58784903
Molecular FormulaC29H34N6O5S
Molecular Weight578.70 g/mol
Exact Mass578.23
IUPAC Name3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide
SMILESCOc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)Nc4ccccc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C29H34N6O5S/c1-18-12-13-19(14-25(18)35-17-24(32-34-35)28(37)30-21-10-8-7-9-11-21)27(36)31-22-15-20(29(2,3)4)16-23(26(22)40-5)33-41(6,38)39/h7-17,32-34H,1-6H3,(H,30,37)(H,31,36)
InChIKeyHPNHQEBPURDFDR-UHFFFAOYSA-N
XLogP4.23
TPSA140.90 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500578.70
LogP ≤ 54.23
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of 3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide?
The IUPAC name of 3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide (CID 58784903) is 3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide.
What is the SMILES notation for 3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide?
The canonical SMILES for 3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide is COc1c(NC(=O)c2ccc(C)c(N3C=C(C(=O)Nc4ccccc4)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of 3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide?
The InChIKey is HPNHQEBPURDFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N6O5S/c1-18-12-13-19(14-25(18)35-17-24(32-34-35)28(37)30-21-10-8-7-9-11-21)27(36)31-22-15-20(29(2,3)4)16-23(26(22)40-5)33-41(6,38)39/h7-17,32-34H,1-6H3,(H,30,37)(H,31,36).
What are the key properties of 3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide?
3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide has a molecular weight of 578.70 g/mol, XLogP of 4.23, 8 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[5-[[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]carbamoyl]-2-methylphenyl]-N-phenyl-1,2-dihydrotriazole-5-carboxamide is sourced from PubChem (CID 58784903), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).