N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide

C31H44N8O4S — CID 58624180

IUPACN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(N3C=C(C4C=NN(C5CCNCC5)C4C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C31H44N8O4S/c1-19-8-9-21(30(40)34-25-15-22(31(3,4)5)16-26(29(25)43-6)36-44(7,41)42)14-28(19)38-18-27(35-37-38)24-17-33-39(20(24)2)23-10-12-32-13-11-23/h8-9,14-18,20,23-24,32,35-37H,10-13H2,1-7H3,(H,34,40)
InChIKeyCFBBKGNUPXUWSY-UHFFFAOYSA-N
MW624.81 g/mol
LogP3.65
Rot. Bonds8

About N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide

N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide (PubChem CID 58624180) has the molecular formula C31H44N8O4S and a molecular weight of 624.81 g/mol. Its IUPAC name is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide.

Molecular Properties

Compound NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide
PubChem CID58624180
Molecular FormulaC31H44N8O4S
Molecular Weight624.81 g/mol
Exact Mass624.32
IUPAC NameN-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide
SMILESCOc1c(NC(=O)c2ccc(C)c(N3C=C(C4C=NN(C5CCNCC5)C4C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O
InChIInChI=1S/C31H44N8O4S/c1-19-8-9-21(30(40)34-25-15-22(31(3,4)5)16-26(29(25)43-6)36-44(7,41)42)14-28(19)38-18-27(35-37-38)24-17-33-39(20(24)2)23-10-12-32-13-11-23/h8-9,14-18,20,23-24,32,35-37H,10-13H2,1-7H3,(H,34,40)
InChIKeyCFBBKGNUPXUWSY-UHFFFAOYSA-N
XLogP3.65
TPSA139.43 Ų
H-Bond Donors5
H-Bond Acceptors10
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500624.81
LogP ≤ 53.65
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1010

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Frequently Asked Questions

What is the IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide?
The IUPAC name of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide (CID 58624180) is N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide.
What is the SMILES notation for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide?
The canonical SMILES for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide is COc1c(NC(=O)c2ccc(C)c(N3C=C(C4C=NN(C5CCNCC5)C4C)NN3)c2)cc(C(C)(C)C)cc1NS(C)(=O)=O.
What is the InChIKey of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide?
The InChIKey is CFBBKGNUPXUWSY-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N8O4S/c1-19-8-9-21(30(40)34-25-15-22(31(3,4)5)16-26(29(25)43-6)36-44(7,41)42)14-28(19)38-18-27(35-37-38)24-17-33-39(20(24)2)23-10-12-32-13-11-23/h8-9,14-18,20,23-24,32,35-37H,10-13H2,1-7H3,(H,34,40).
What are the key properties of N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide?
N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide has a molecular weight of 624.81 g/mol, XLogP of 3.65, 8 rotatable bonds, 5 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-tert-butyl-3-(methanesulfonamido)-2-methoxyphenyl]-4-methyl-3-[5-(3-methyl-2-piperidin-4-yl-3,4-dihydropyrazol-4-yl)-1,2-dihydrotriazol-3-yl]benzamide is sourced from PubChem (CID 58624180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).