N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide

C19H26N4O3S2 — CID 7522900

IUPACN-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide
SMILESCc1nnc(SCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)n1C1CCCCC1
InChIInChI=1S/C19H26N4O3S2/c1-14-20-21-19(23(14)17-7-5-4-6-8-17)27-13-18(24)15-9-11-16(12-10-15)22(2)28(3,25)26/h9-12,17H,4-8,13H2,1-3H3
InChIKeyATIHCCGNUGYSON-UHFFFAOYSA-N
MW422.58 g/mol
LogP3.46
Rot. Bonds7

About N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide

N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide (PubChem CID 7522900) has the molecular formula C19H26N4O3S2 and a molecular weight of 422.58 g/mol. Its IUPAC name is N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide
PubChem CID7522900
Molecular FormulaC19H26N4O3S2
Molecular Weight422.58 g/mol
Exact Mass422.14
IUPAC NameN-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide
SMILESCc1nnc(SCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)n1C1CCCCC1
InChIInChI=1S/C19H26N4O3S2/c1-14-20-21-19(23(14)17-7-5-4-6-8-17)27-13-18(24)15-9-11-16(12-10-15)22(2)28(3,25)26/h9-12,17H,4-8,13H2,1-3H3
InChIKeyATIHCCGNUGYSON-UHFFFAOYSA-N
XLogP3.46
TPSA85.16 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.58
LogP ≤ 53.46
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

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Related Compounds

2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methoxyphenyl)ethanone
CID 6952092
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-hydroxyphenyl)ethanone
CID 9378001
N-[4-[2-[(5-cyclopropyl-4-ethyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide
CID 8724283
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(9H-fluoren-3-yl)ethanone
CID 7416807
4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]benzamide
CID 7042761
N-(4-anilinophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-propan-2-ylacetamide
CID 16516704
N-methyl-N-[4-[2-[[4-(2-methylphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 7494289
4-[[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]amino]-N,N-diethylbenzamide
CID 7817741
2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(dimethylsulfamoyl)-4-methylphenyl]acetamide
CID 16516639
4-cyclohexyl-3-[[4-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanylmethyl]phenyl]methylsulfanyl]-5-methyl-1,2,4-triazole
CID 16516707
2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 8723065
N-(4-bromophenyl)-2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16516706

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide?
The IUPAC name of N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide (CID 7522900) is N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide.
What is the SMILES notation for N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide?
The canonical SMILES for N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide is Cc1nnc(SCC(=O)c2ccc(N(C)S(C)(=O)=O)cc2)n1C1CCCCC1.
What is the InChIKey of N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide?
The InChIKey is ATIHCCGNUGYSON-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H26N4O3S2/c1-14-20-21-19(23(14)17-7-5-4-6-8-17)27-13-18(24)15-9-11-16(12-10-15)22(2)28(3,25)26/h9-12,17H,4-8,13H2,1-3H3.
What are the key properties of N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide?
N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide has a molecular weight of 422.58 g/mol, XLogP of 3.46, 7 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[(4-cyclohexyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetyl]phenyl]-N-methylmethanesulfonamide is sourced from PubChem (CID 7522900), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).