N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide

C21H24N6O4S2 — CID 644936

IUPACN-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)c1
InChIInChI=1S/C21H24N6O4S2/c1-4-18(28)22-16-6-5-7-17(12-16)23-19(29)13-32-21-25-24-20(27(21)2)14-8-10-15(11-9-14)26-33(3,30)31/h5-12,26H,4,13H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyQFPRLMLLFHSCLG-UHFFFAOYSA-N
MW488.60 g/mol
LogP2.93
Rot. Bonds9

About N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide

N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide (PubChem CID 644936) has the molecular formula C21H24N6O4S2 and a molecular weight of 488.60 g/mol. Its IUPAC name is N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide.

Molecular Properties

Compound NameN-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
PubChem CID644936
Molecular FormulaC21H24N6O4S2
Molecular Weight488.60 g/mol
Exact Mass488.13
IUPAC NameN-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide
SMILESCCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)c1
InChIInChI=1S/C21H24N6O4S2/c1-4-18(28)22-16-6-5-7-17(12-16)23-19(29)13-32-21-25-24-20(27(21)2)14-8-10-15(11-9-14)26-33(3,30)31/h5-12,26H,4,13H2,1-3H3,(H,22,28)(H,23,29)
InChIKeyQFPRLMLLFHSCLG-UHFFFAOYSA-N
XLogP2.93
TPSA135.08 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500488.60
LogP ≤ 52.93
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide with MolForge

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Related Compounds

2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarboxamide
CID 2814556
2-((5-Methyl-4-(4-methylphenyl)-4H-1,2,4-triazol-3-YL)thio)-N-phenylacetamide
CID 865210
2-{[5-benzyl-4-(2-methoxyethyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-N-phenylacetamide
CID 2194313
2-(4,5-Dimethyl-4H-[1,2,4]triazol-3-ylsulfanyl)-N-p-tolyl-propionamide
CID 3142728
2-[(4-ethyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(3-methylphenyl)acetamide
CID 1130285
2-{2-[(4-methyl-5-phenyl-4H-1,2,4-triazol-3-yl)sulfanyl]acetyl}-N-phenyl-1-hydrazinecarbothioamide
CID 2814541
2-[4-Ethyl-5-(5-phenyl-tetrazol-2-ylmethyl)-4H-[1,2,4]triazol-3-ylsulfanyl]-N-phenyl-acetamide
CID 652620
N-[4-(dimethylamino)phenyl]-2-{[4-ethyl-5-(3-methylphenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}acetamide
CID 665133
2-{4-(2,4-Dimethyl-phenyl)-5-[4-(piperidine-1-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-acetamide
CID 1431538
4-(4-Methyl-5-m-tolyl-4H-[1,2,4]triazol-3-ylsulfanylmethyl)-1H-quinolin-2-one
CID 645251
N-(3-Acetylamino-phenyl)-2-(5-isopropyl-4-propyl-4H-[1,2,4]triazol-3-ylsulfanyl)-acetamide
CID 648503
2-{4-Methyl-5-[4-(morpholine-4-sulfonyl)-phenyl]-4H-[1,2,4]triazol-3-ylsulfanyl}-N-m-tolyl-acetamide
CID 649073

Frequently Asked Questions

What is the IUPAC name of N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The IUPAC name of N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide (CID 644936) is N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide.
What is the SMILES notation for N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The canonical SMILES for N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide is CCC(=O)Nc1cccc(NC(=O)CSc2nnc(-c3ccc(NS(C)(=O)=O)cc3)n2C)c1.
What is the InChIKey of N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
The InChIKey is QFPRLMLLFHSCLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N6O4S2/c1-4-18(28)22-16-6-5-7-17(12-16)23-19(29)13-32-21-25-24-20(27(21)2)14-8-10-15(11-9-14)26-33(3,30)31/h5-12,26H,4,13H2,1-3H3,(H,22,28)(H,23,29).
What are the key properties of N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide?
N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide has a molecular weight of 488.60 g/mol, XLogP of 2.93, 9 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[2-[[5-[4-(methanesulfonamido)phenyl]-4-methyl-1,2,4-triazol-3-yl]sulfanyl]acetyl]amino]phenyl]propanamide is sourced from PubChem (CID 644936), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).