3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide

C15H21N5O4S2 — CID 133255364

IUPAC3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
SMILESCOc1ccc(C(CC(=O)NCCSc2ncn[nH]2)NS(C)(=O)=O)cc1
InChIInChI=1S/C15H21N5O4S2/c1-24-12-5-3-11(4-6-12)13(20-26(2,22)23)9-14(21)16-7-8-25-15-17-10-18-19-15/h3-6,10,13,20H,7-9H2,1-2H3,(H,16,21)(H,17,18,19)
InChIKeyQGEZEPKYQNXAQE-UHFFFAOYSA-N
MW399.50 g/mol
LogP0.70
Rot. Bonds10

About 3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide

3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide (PubChem CID 133255364) has the molecular formula C15H21N5O4S2 and a molecular weight of 399.50 g/mol. Its IUPAC name is 3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide.

Molecular Properties

Compound Name3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
PubChem CID133255364
Molecular FormulaC15H21N5O4S2
Molecular Weight399.50 g/mol
Exact Mass399.10
IUPAC Name3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide
SMILESCOc1ccc(C(CC(=O)NCCSc2ncn[nH]2)NS(C)(=O)=O)cc1
InChIInChI=1S/C15H21N5O4S2/c1-24-12-5-3-11(4-6-12)13(20-26(2,22)23)9-14(21)16-7-8-25-15-17-10-18-19-15/h3-6,10,13,20H,7-9H2,1-2H3,(H,16,21)(H,17,18,19)
InChIKeyQGEZEPKYQNXAQE-UHFFFAOYSA-N
XLogP0.70
TPSA126.07 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.50
LogP ≤ 50.70
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(3-propan-2-yloxypropyl)propanamide
CID 133255472
(3R)-N-[(2R)-butan-2-yl]-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784235
3-(methanesulfonamido)-3-(4-methoxyphenyl)propanoic acid
CID 112509655
N-tert-butyl-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133241816
(3S)-3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[(1S)-1-(4-methoxyphenyl)ethyl]propanamide
CID 100784179
N-[1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propan-1-amine
CID 64619474
5-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]furan-2-carboxamide
CID 131931769
N-ethyl-1-(4-methoxyphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)ethanamine
CID 64622182
(3R)-N-(4-fluorophenyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 100784349
N,N-diethyl-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133255458
N-(furan-2-ylmethyl)-3-(methanesulfonamido)-3-(4-methoxyphenyl)propanamide
CID 133255406
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-(4-propan-2-ylphenyl)propanamide
CID 133255422

Frequently Asked Questions

What is the IUPAC name of 3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide?
The IUPAC name of 3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide (CID 133255364) is 3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide.
What is the SMILES notation for 3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide?
The canonical SMILES for 3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide is COc1ccc(C(CC(=O)NCCSc2ncn[nH]2)NS(C)(=O)=O)cc1.
What is the InChIKey of 3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide?
The InChIKey is QGEZEPKYQNXAQE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N5O4S2/c1-24-12-5-3-11(4-6-12)13(20-26(2,22)23)9-14(21)16-7-8-25-15-17-10-18-19-15/h3-6,10,13,20H,7-9H2,1-2H3,(H,16,21)(H,17,18,19).
What are the key properties of 3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide?
3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide has a molecular weight of 399.50 g/mol, XLogP of 0.70, 10 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(methanesulfonamido)-3-(4-methoxyphenyl)-N-[2-(1H-1,2,4-triazol-5-ylsulfanyl)ethyl]propanamide is sourced from PubChem (CID 133255364), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).