N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

C18H26N6O3S2 — CID 1139835

IUPACN-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCCN1CCN(C(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)CC1
InChIInChI=1S/C18H26N6O3S2/c1-4-23-9-11-24(12-10-23)16(25)13-28-18-20-19-17(22(18)2)14-5-7-15(8-6-14)21-29(3,26)27/h5-8,21H,4,9-13H2,1-3H3
InChIKeyMOUJYVAPHGAWMA-UHFFFAOYSA-N
MW438.58 g/mol
LogP1.11
Rot. Bonds7

About N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide

N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (PubChem CID 1139835) has the molecular formula C18H26N6O3S2 and a molecular weight of 438.58 g/mol. Its IUPAC name is N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
PubChem CID1139835
Molecular FormulaC18H26N6O3S2
Molecular Weight438.58 g/mol
Exact Mass438.15
IUPAC NameN-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
SMILESCCN1CCN(C(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)CC1
InChIInChI=1S/C18H26N6O3S2/c1-4-23-9-11-24(12-10-23)16(25)13-28-18-20-19-17(22(18)2)14-5-7-15(8-6-14)21-29(3,26)27/h5-8,21H,4,9-13H2,1-3H3
InChIKeyMOUJYVAPHGAWMA-UHFFFAOYSA-N
XLogP1.11
TPSA100.43 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.58
LogP ≤ 51.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N-[4-[4-methyl-5-[2-[(3S)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139824
N-[4-[4-methyl-5-[2-[(3R)-3-methylpiperidin-1-yl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 1139827
1-(4-acetylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 17450663
1-(4-benzylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 16518805
1-(azepan-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 9262099
2-[[5-(4-bromophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]-1-pyrrolidin-1-ylethanone
CID 1147148
1-(4-benzylpiperazin-1-yl)-2-[[5-(4-fluorophenyl)-4-methyl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 33016901
N-(4-acetamido-3-methylphenyl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3192755
N-(4,5-dimethyl-1,3-thiazol-2-yl)-2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 3859134
N-[4-[4-methyl-5-[2-[2-(3-methylbenzoyl)hydrazinyl]-2-oxoethyl]sulfanyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide
CID 3186732
1-(4-benzhydrylpiperazin-1-yl)-2-[[4-methyl-5-(4-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2979546
2-[[4-methyl-5-(3-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]-1-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]ethanone
CID 2508154

Frequently Asked Questions

What is the IUPAC name of N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide (CID 1139835) is N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is CCN1CCN(C(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)CC1.
What is the InChIKey of N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
The InChIKey is MOUJYVAPHGAWMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N6O3S2/c1-4-23-9-11-24(12-10-23)16(25)13-28-18-20-19-17(22(18)2)14-5-7-15(8-6-14)21-29(3,26)27/h5-8,21H,4,9-13H2,1-3H3.
What are the key properties of N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide?
N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide has a molecular weight of 438.58 g/mol, XLogP of 1.11, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[5-[2-(4-ethylpiperazin-1-yl)-2-oxoethyl]sulfanyl-4-methyl-1,2,4-triazol-3-yl]phenyl]methanesulfonamide is sourced from PubChem (CID 1139835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).