N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide

C32H41N8O4S+ — CID 143110587

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide (PubChem CID 143110587) has the molecular formula C32H41N8O4S+ and a molecular weight of 633.80 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide.

Molecular Properties

• Compound Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide
• PubChem CID: 143110587
• Molecular Formula: C32H41N8O4S+
• Molecular Weight: 633.80 g/mol
• Exact Mass: 633.30
• IUPAC Name: N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide
• SMILES: CCC1=C(C2=CN(c3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)ccc3C)[NH2+]N2)CNN1c1ccccn1
• InChI: InChI=1S/C32H40N8O4S/c1-8-27-23(18-34-40(27)29-11-9-10-14-33-29)26-19-39(38-36-26)28-15-21(13-12-20(28)2)31(41)35-24-16-22(32(3,4)5)17-25(30(24)44-6)37-45(7,42)43/h9-17,19,34,36-38H,8,18H2,1-7H3,(H,35,41)/p+1
• InChIKey: NMLYZGHONLBKMD-UHFFFAOYSA-O
• XLogP: 3.65
• TPSA: 144.54 Ų
• H-Bond Donors: 5
• H-Bond Acceptors: 9
• Rotatable Bonds: 9
• Heavy Atoms: 45
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	633.80
LogP ≤ 5	3.65
H-Bond Donors ≤ 5	5
H-Bond Acceptors ≤ 10	9

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide?

The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide (CID 143110587) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide.

What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide?

The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide is CCC1=C(C2=CN(c3cc(C(=O)Nc4cc(C(C)(C)C)cc(NS(C)(=O)=O)c4OC)ccc3C)[NH2+]N2)CNN1c1ccccn1.

What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide?

The InChIKey is NMLYZGHONLBKMD-UHFFFAOYSA-O. The full InChI is InChI=1S/C32H40N8O4S/c1-8-27-23(18-34-40(27)29-11-9-10-14-33-29)26-19-39(38-36-26)28-15-21(13-12-20(28)2)31(41)35-24-16-22(32(3,4)5)17-25(30(24)44-6)37-45(7,42)43/h9-17,19,34,36-38H,8,18H2,1-7H3,(H,35,41)/p+1.

What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide?

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide has a molecular weight of 633.80 g/mol, XLogP of 3.65, 9 rotatable bonds, 5 hydrogen bond donors, and 9 hydrogen bond acceptors.

Where does this data come from?

All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-3-[5-(3-ethyl-2-pyridin-2-yl-1,5-dihydropyrazol-4-yl)-1,2-dihydrotriazol-2-ium-3-yl]-4-methylbenzamide is sourced from PubChem (CID 143110587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).