N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide

C21H23N5O3S — CID 166182463

IUPACN-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)Nc2ccc(-c3n[nH]c(C4CC4)n3)cc2)cc1
InChIInChI=1S/C21H23N5O3S/c1-30(28,29)22-13-12-14-2-4-17(5-3-14)21(27)23-18-10-8-16(9-11-18)20-24-19(25-26-20)15-6-7-15/h2-5,8-11,15,22H,6-7,12-13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDUANDEYWBHRQLD-UHFFFAOYSA-N
MW425.51 g/mol
LogP2.69
Rot. Bonds8

About N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide

N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide (PubChem CID 166182463) has the molecular formula C21H23N5O3S and a molecular weight of 425.51 g/mol. Its IUPAC name is N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide.

Molecular Properties

Compound NameN-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide
PubChem CID166182463
Molecular FormulaC21H23N5O3S
Molecular Weight425.51 g/mol
Exact Mass425.15
IUPAC NameN-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide
SMILESCS(=O)(=O)NCCc1ccc(C(=O)Nc2ccc(-c3n[nH]c(C4CC4)n3)cc2)cc1
InChIInChI=1S/C21H23N5O3S/c1-30(28,29)22-13-12-14-2-4-17(5-3-14)21(27)23-18-10-8-16(9-11-18)20-24-19(25-26-20)15-6-7-15/h2-5,8-11,15,22H,6-7,12-13H2,1H3,(H,23,27)(H,24,25,26)
InChIKeyDUANDEYWBHRQLD-UHFFFAOYSA-N
XLogP2.69
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.51
LogP ≤ 52.69
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

N-(4-fluorophenyl)-4-[2-(methanesulfonamido)ethyl]benzamide
CID 18100481
N-(4-acetamidophenyl)-4-[2-(methanesulfonamido)ethyl]benzamide
CID 22109501
4-[2-(methanesulfonamido)ethyl]-N-(4-propan-2-ylphenyl)benzamide
CID 27007439
4-[2-(methanesulfonamido)ethyl]-N-(4-phenoxyphenyl)benzamide
CID 27006017
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-(4-hydroxy-2-methylpentyl)benzamide
CID 111750800
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[(2,2-dimethyl-1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169122051
4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)-N-[3-(oxan-4-ylsulfinylmethyl)phenyl]benzamide
CID 146148796
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-(5-fluoro-3-pyridinyl)propanamide
CID 126787655
3-chloro-N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-5-[(1,1-dioxo-1,4-thiazinan-4-yl)methyl]benzamide
CID 169121936
N-(9H-fluoren-3-yl)-4-[2-(methanesulfonamido)ethyl]benzamide
CID 25483410
1-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[2-(dimethylamino)-2-(4-methylphenyl)ethyl]urea
CID 56519582
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-3-[[3-[(2-ethoxy-3,4-dioxocyclobuten-1-yl)amino]azetidin-1-yl]methyl]benzamide
CID 154853159

Frequently Asked Questions

What is the IUPAC name of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide?
The IUPAC name of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide (CID 166182463) is N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide.
What is the SMILES notation for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide?
The canonical SMILES for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide is CS(=O)(=O)NCCc1ccc(C(=O)Nc2ccc(-c3n[nH]c(C4CC4)n3)cc2)cc1.
What is the InChIKey of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide?
The InChIKey is DUANDEYWBHRQLD-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23N5O3S/c1-30(28,29)22-13-12-14-2-4-17(5-3-14)21(27)23-18-10-8-16(9-11-18)20-24-19(25-26-20)15-6-7-15/h2-5,8-11,15,22H,6-7,12-13H2,1H3,(H,23,27)(H,24,25,26).
What are the key properties of N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide?
N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide has a molecular weight of 425.51 g/mol, XLogP of 2.69, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(5-cyclopropyl-1H-1,2,4-triazol-3-yl)phenyl]-4-[2-(methanesulfonamido)ethyl]benzamide is sourced from PubChem (CID 166182463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).