N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide

C21H23ClN4O4S2 — CID 43023067

IUPACN-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
SMILESCOCCCn1c(SCC(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O4S2/c1-30-13-3-12-26-20(16-4-8-17(22)9-5-16)23-24-21(26)31-14-19(27)15-6-10-18(11-7-15)25-32(2,28)29/h4-11,25H,3,12-14H2,1-2H3
InChIKeyUYSUEJXTNBBBJS-UHFFFAOYSA-N
MW495.03 g/mol
LogP3.98
Rot. Bonds11

About N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide

N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide (PubChem CID 43023067) has the molecular formula C21H23ClN4O4S2 and a molecular weight of 495.03 g/mol. Its IUPAC name is N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
PubChem CID43023067
Molecular FormulaC21H23ClN4O4S2
Molecular Weight495.03 g/mol
Exact Mass494.08
IUPAC NameN-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
SMILESCOCCCn1c(SCC(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1
InChIInChI=1S/C21H23ClN4O4S2/c1-30-13-3-12-26-20(16-4-8-17(22)9-5-16)23-24-21(26)31-14-19(27)15-6-10-18(11-7-15)25-32(2,28)29/h4-11,25H,3,12-14H2,1-2H3
InChIKeyUYSUEJXTNBBBJS-UHFFFAOYSA-N
XLogP3.98
TPSA103.18 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.03
LogP ≤ 53.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide
CID 24576925
1-(4-bromophenyl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 5164487
1-(4-chlorophenyl)-2-[[4-(2-methoxyethyl)-5-pyridin-4-yl-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 2340477
2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2527165
4-bromo-N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]benzohydrazide
CID 16502336
1-(4-acetyl-3,5-dimethyl-1H-pyrrol-2-yl)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 3923047
N'-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]thiophene-2-carbohydrazide
CID 3880126
N-(4-chlorophenyl)-2-[[5-(4-chlorophenyl)-4-(3-ethoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 16659232
1-(4-chlorophenyl)-2-[[4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]ethanone
CID 78759597
N-[4-[2-[[5-(2-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]-2-methylpropanamide
CID 24576927
2-[[5-(4-chlorophenyl)-4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]-N-(4-methoxyphenyl)acetamide
CID 2193534
(2S)-2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]-1-(4-methoxyphenyl)propan-1-one
CID 41096477

Frequently Asked Questions

What is the IUPAC name of N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide?
The IUPAC name of N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide (CID 43023067) is N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide.
What is the SMILES notation for N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide?
The canonical SMILES for N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide is COCCCn1c(SCC(=O)c2ccc(NS(C)(=O)=O)cc2)nnc1-c1ccc(Cl)cc1.
What is the InChIKey of N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide?
The InChIKey is UYSUEJXTNBBBJS-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H23ClN4O4S2/c1-30-13-3-12-26-20(16-4-8-17(22)9-5-16)23-24-21(26)31-14-19(27)15-6-10-18(11-7-15)25-32(2,28)29/h4-11,25H,3,12-14H2,1-2H3.
What are the key properties of N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide?
N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide has a molecular weight of 495.03 g/mol, XLogP of 3.98, 11 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[2-[[5-(4-chlorophenyl)-4-(3-methoxypropyl)-1,2,4-triazol-3-yl]sulfanyl]acetyl]phenyl]methanesulfonamide is sourced from PubChem (CID 43023067), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).