N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

C17H22ClN5O3S2 — CID 4802105

IUPACN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C17H22ClN5O3S2/c1-22-12-19-21-17(22)27-11-16(24)20-15-10-13(6-7-14(15)18)28(25,26)23-8-4-2-3-5-9-23/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,20,24)
InChIKeyXFNCTCYYVGIOJU-UHFFFAOYSA-N
MW443.98 g/mol
LogP2.76
Rot. Bonds6

About N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide

N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (PubChem CID 4802105) has the molecular formula C17H22ClN5O3S2 and a molecular weight of 443.98 g/mol. Its IUPAC name is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.

Molecular Properties

Compound NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
PubChem CID4802105
Molecular FormulaC17H22ClN5O3S2
Molecular Weight443.98 g/mol
Exact Mass443.09
IUPAC NameN-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
SMILESCn1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl
InChIInChI=1S/C17H22ClN5O3S2/c1-22-12-19-21-17(22)27-11-16(24)20-15-10-13(6-7-14(15)18)28(25,26)23-8-4-2-3-5-9-23/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,20,24)
InChIKeyXFNCTCYYVGIOJU-UHFFFAOYSA-N
XLogP2.76
TPSA97.19 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.98
LogP ≤ 52.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3451317
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 4426206
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
CID 4870011
N-[3-[methyl(phenyl)sulfamoyl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4878909
N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5226377
N-[2-chloro-5-[ethyl(phenyl)sulfamoyl]phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 15945418
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(4-cyclopropyl-5-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 16291170
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylacetamide
CID 4086709
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-(1-cyclopropyltetrazol-5-yl)sulfanylacetamide
CID 16328990
N-(2-chloro-5-methylsulfonylphenyl)-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 2080357
N-(2-chloro-5-pyrrolidin-1-ylsulfonylphenyl)-2-[(5-methyl-4-prop-2-enyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 4796498
N-(2-chloro-5-piperidin-1-ylsulfonylphenyl)-2-(1-methyltetrazol-5-yl)sulfanylpropanamide
CID 4964491

Frequently Asked Questions

What is the IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The IUPAC name of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide (CID 4802105) is N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide.
What is the SMILES notation for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The canonical SMILES for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is Cn1cnnc1SCC(=O)Nc1cc(S(=O)(=O)N2CCCCCC2)ccc1Cl.
What is the InChIKey of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
The InChIKey is XFNCTCYYVGIOJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN5O3S2/c1-22-12-19-21-17(22)27-11-16(24)20-15-10-13(6-7-14(15)18)28(25,26)23-8-4-2-3-5-9-23/h6-7,10,12H,2-5,8-9,11H2,1H3,(H,20,24).
What are the key properties of N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide?
N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide has a molecular weight of 443.98 g/mol, XLogP of 2.76, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[5-(azepan-1-ylsulfonyl)-2-chlorophenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide is sourced from PubChem (CID 4802105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).