N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

C16H21N5O3S2 — CID 3621152

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H21N5O3S2/c22-15(11-25-16-17-12-18-20-16)19-13-6-5-7-14(10-13)26(23,24)21-8-3-1-2-4-9-21/h5-7,10,12H,1-4,8-9,11H2,(H,19,22)(H,17,18,20)
InChIKeyNRAWBLIVPDWXMH-UHFFFAOYSA-N
MW395.51 g/mol
LogP2.10
Rot. Bonds6

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (PubChem CID 3621152) has the molecular formula C16H21N5O3S2 and a molecular weight of 395.51 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
PubChem CID3621152
Molecular FormulaC16H21N5O3S2
Molecular Weight395.51 g/mol
Exact Mass395.11
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
SMILESO=C(CSc1ncn[nH]1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C16H21N5O3S2/c22-15(11-25-16-17-12-18-20-16)19-13-6-5-7-14(10-13)26(23,24)21-8-3-1-2-4-9-21/h5-7,10,12H,1-4,8-9,11H2,(H,19,22)(H,17,18,20)
InChIKeyNRAWBLIVPDWXMH-UHFFFAOYSA-N
XLogP2.10
TPSA108.05 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.51
LogP ≤ 52.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

2-(1-methyltetrazol-5-yl)sulfanyl-N-(3-piperidin-1-ylsulfonylphenyl)acetamide
CID 3919132
N-[4-(acetylamino)phenyl]-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2223265
N-(4-pyrrolidin-1-ylsulfonylphenyl)-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide
CID 2467951
N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 3451317
2-[(4-methyl-1,2,4-triazol-3-yl)sulfanyl]-N-(3-morpholin-4-ylsulfonylphenyl)acetamide
CID 4145244
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
2-[(5-amino-1H-1,2,4-triazol-3-yl)sulfanyl]-N-[3-(azepan-1-ylsulfonyl)phenyl]acetamide
CID 4965092
N-[3-(dimethylsulfamoyl)phenyl]-2-[(4-phenyl-1,2,4-triazol-3-yl)sulfanyl]acetamide
CID 5226377
N-[4-(aminosulfonyl)phenyl]-2-(4H-1,2,4-triazol-3-ylthio)acetamide
CID 2265973
2-[(4-methyl-4H-1,2,4-triazol-3-yl)sulfanyl]-N-(4-sulfamoylphenyl)acetamide
CID 2059467

Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide (CID 3621152) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is O=C(CSc1ncn[nH]1)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
The InChIKey is NRAWBLIVPDWXMH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S2/c22-15(11-25-16-17-12-18-20-16)19-13-6-5-7-14(10-13)26(23,24)21-8-3-1-2-4-9-21/h5-7,10,12H,1-4,8-9,11H2,(H,19,22)(H,17,18,20).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide has a molecular weight of 395.51 g/mol, XLogP of 2.10, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-(1H-1,2,4-triazol-5-ylsulfanyl)acetamide is sourced from PubChem (CID 3621152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).