1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

C13H18N6O3S2 — CID 118761759

IUPAC1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESCc1ccc(NS(C)(=O)=O)cc1NC(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C13H18N6O3S2/c1-9-3-4-10(18-24(2,21)22)7-11(9)16-13(20)14-5-6-23-12-8-15-19-17-12/h3-4,7-8,18H,5-6H2,1-2H3,(H2,14,16,20)(H,15,17,19)
InChIKeyXZSVZZJOVPPMDJ-UHFFFAOYSA-N
MW370.46 g/mol
LogP1.40
Rot. Bonds7

About 1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea

1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (PubChem CID 118761759) has the molecular formula C13H18N6O3S2 and a molecular weight of 370.46 g/mol. Its IUPAC name is 1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.

Molecular Properties

Compound Name1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
PubChem CID118761759
Molecular FormulaC13H18N6O3S2
Molecular Weight370.46 g/mol
Exact Mass370.09
IUPAC Name1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
SMILESCc1ccc(NS(C)(=O)=O)cc1NC(=O)NCCSc1cn[nH]n1
InChIInChI=1S/C13H18N6O3S2/c1-9-3-4-10(18-24(2,21)22)7-11(9)16-13(20)14-5-6-23-12-8-15-19-17-12/h3-4,7-8,18H,5-6H2,1-2H3,(H2,14,16,20)(H,15,17,19)
InChIKeyXZSVZZJOVPPMDJ-UHFFFAOYSA-N
XLogP1.40
TPSA128.87 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.46
LogP ≤ 51.40
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1-(1,3-dihydro-2-benzofuran-5-yl)-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 72852947
1-[4-(propylsulfamoyl)phenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 118765299
1-[(2S)-2,4-dimethyl-3-oxo-1,4-benzoxazin-7-yl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea
CID 97456770
1-(6,7-dihydro-5H-pyrrolo[2,1-c][1,2,4]triazol-3-ylmethyl)-3-[5-(methanesulfonamido)-2-methylphenyl]urea
CID 72852046
4-methyl-3-[[2-(2H-triazol-4-ylsulfanyl)acetyl]amino]benzoic acid
CID 71296684
2-(2-methyl-1H-indol-3-yl)-N-[2-(2H-triazol-4-ylsulfanyl)ethyl]acetamide
CID 90653269
2-chloro-N-[3-(methanesulfonamido)-4-methylphenyl]acetamide
CID 166404140
1-butyl-3-[3-(butylcarbamoylamino)-4-methylphenyl]urea
CID 4569722
dimethyl (E)-2-[5-(methanesulfonamido)-2-methylanilino]but-2-enedioate
CID 168570389
1-(3-hydroxypropyl)-3-[4-(methanesulfonamido)phenyl]urea
CID 108875286
N-[2-(2H-triazol-4-ylsulfanyl)ethyl]-1-benzothiophene-2-carboxamide
CID 56745283
N-[5-(methanesulfonamido)-2-methylphenyl]-1,1-dioxo-1,4-thiazinane-4-carboxamide
CID 72907416

Frequently Asked Questions

What is the IUPAC name of 1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The IUPAC name of 1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea (CID 118761759) is 1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea.
What is the SMILES notation for 1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The canonical SMILES for 1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is Cc1ccc(NS(C)(=O)=O)cc1NC(=O)NCCSc1cn[nH]n1.
What is the InChIKey of 1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
The InChIKey is XZSVZZJOVPPMDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N6O3S2/c1-9-3-4-10(18-24(2,21)22)7-11(9)16-13(20)14-5-6-23-12-8-15-19-17-12/h3-4,7-8,18H,5-6H2,1-2H3,(H2,14,16,20)(H,15,17,19).
What are the key properties of 1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea?
1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea has a molecular weight of 370.46 g/mol, XLogP of 1.40, 7 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-(methanesulfonamido)-2-methylphenyl]-3-[2-(2H-triazol-4-ylsulfanyl)ethyl]urea is sourced from PubChem (CID 118761759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).