N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide

C23H29N3O4S2 — CID 24980566

IUPACN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C23H29N3O4S2/c1-18-8-6-9-19(14-18)24-22(27)16-31-17-23(28)25-20-10-7-11-21(15-20)32(29,30)26-12-4-2-3-5-13-26/h6-11,14-15H,2-5,12-13,16-17H2,1H3,(H,24,27)(H,25,28)
InChIKeyPOLPLOQOUYCDQC-UHFFFAOYSA-N
MW475.64 g/mol
LogP3.87
Rot. Bonds8

About N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide

N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide (PubChem CID 24980566) has the molecular formula C23H29N3O4S2 and a molecular weight of 475.64 g/mol. Its IUPAC name is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide.

Molecular Properties

Compound NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
PubChem CID24980566
Molecular FormulaC23H29N3O4S2
Molecular Weight475.64 g/mol
Exact Mass475.16
IUPAC NameN-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide
SMILESCc1cccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1
InChIInChI=1S/C23H29N3O4S2/c1-18-8-6-9-19(14-18)24-22(27)16-31-17-23(28)25-20-10-7-11-21(15-20)32(29,30)26-12-4-2-3-5-13-26/h6-11,14-15H,2-5,12-13,16-17H2,1H3,(H,24,27)(H,25,28)
InChIKeyPOLPLOQOUYCDQC-UHFFFAOYSA-N
XLogP3.87
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.64
LogP ≤ 53.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
The IUPAC name of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide (CID 24980566) is N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide.
What is the SMILES notation for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
The canonical SMILES for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide is Cc1cccc(NC(=O)CSCC(=O)Nc2cccc(S(=O)(=O)N3CCCCCC3)c2)c1.
What is the InChIKey of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
The InChIKey is POLPLOQOUYCDQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29N3O4S2/c1-18-8-6-9-19(14-18)24-22(27)16-31-17-23(28)25-20-10-7-11-21(15-20)32(29,30)26-12-4-2-3-5-13-26/h6-11,14-15H,2-5,12-13,16-17H2,1H3,(H,24,27)(H,25,28).
What are the key properties of N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide?
N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide has a molecular weight of 475.64 g/mol, XLogP of 3.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(azepan-1-ylsulfonyl)phenyl]-2-[2-(3-methylanilino)-2-oxoethyl]sulfanylacetamide is sourced from PubChem (CID 24980566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).