N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

C19H27N5O4S2 — CID 4870011

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H27N5O4S2/c1-28-12-11-23-15-20-22-19(23)29-14-18(25)21-16-7-6-8-17(13-16)30(26,27)24-9-4-2-3-5-10-24/h6-8,13,15H,2-5,9-12,14H2,1H3,(H,21,25)
InChIKeyCFGMPFKHEFOIEN-UHFFFAOYSA-N
MW453.59 g/mol
LogP2.22
Rot. Bonds9

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (PubChem CID 4870011) has the molecular formula C19H27N5O4S2 and a molecular weight of 453.59 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
PubChem CID4870011
Molecular FormulaC19H27N5O4S2
Molecular Weight453.59 g/mol
Exact Mass453.15
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
SMILESCOCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H27N5O4S2/c1-28-12-11-23-15-20-22-19(23)29-14-18(25)21-16-7-6-8-17(13-16)30(26,27)24-9-4-2-3-5-10-24/h6-8,13,15H,2-5,9-12,14H2,1H3,(H,21,25)
InChIKeyCFGMPFKHEFOIEN-UHFFFAOYSA-N
XLogP2.22
TPSA106.42 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.59
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide (CID 4870011) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is COCCn1cnnc1SCC(=O)Nc1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
The InChIKey is CFGMPFKHEFOIEN-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N5O4S2/c1-28-12-11-23-15-20-22-19(23)29-14-18(25)21-16-7-6-8-17(13-16)30(26,27)24-9-4-2-3-5-10-24/h6-8,13,15H,2-5,9-12,14H2,1H3,(H,21,25).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide has a molecular weight of 453.59 g/mol, XLogP of 2.22, 9 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[[4-(2-methoxyethyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide is sourced from PubChem (CID 4870011), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).