N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide

C19H28N4O4S — CID 1257623

IUPACN-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C19H28N4O4S/c1-16(24)20-17-6-8-18(9-7-17)28(26,27)23-14-12-22(13-15-23)19(25)21-10-4-2-3-5-11-21/h6-9H,2-5,10-15H2,1H3,(H,20,24)
InChIKeyPJVJDRDZFMQFTO-UHFFFAOYSA-N
MW408.52 g/mol
LogP1.95
Rot. Bonds3

About N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide

N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide (PubChem CID 1257623) has the molecular formula C19H28N4O4S and a molecular weight of 408.52 g/mol. Its IUPAC name is N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide.

Molecular Properties

Compound NameN-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
PubChem CID1257623
Molecular FormulaC19H28N4O4S
Molecular Weight408.52 g/mol
Exact Mass408.18
IUPAC NameN-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2)cc1
InChIInChI=1S/C19H28N4O4S/c1-16(24)20-17-6-8-18(9-7-17)28(26,27)23-14-12-22(13-15-23)19(25)21-10-4-2-3-5-11-21/h6-9H,2-5,10-15H2,1H3,(H,20,24)
InChIKeyPJVJDRDZFMQFTO-UHFFFAOYSA-N
XLogP1.95
TPSA90.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.52
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The IUPAC name of N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide (CID 1257623) is N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide.
What is the SMILES notation for N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The canonical SMILES for N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)N2CCN(C(=O)N3CCCCCC3)CC2)cc1.
What is the InChIKey of N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
The InChIKey is PJVJDRDZFMQFTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N4O4S/c1-16(24)20-17-6-8-18(9-7-17)28(26,27)23-14-12-22(13-15-23)19(25)21-10-4-2-3-5-11-21/h6-9H,2-5,10-15H2,1H3,(H,20,24).
What are the key properties of N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide?
N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide has a molecular weight of 408.52 g/mol, XLogP of 1.95, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[4-(azepane-1-carbonyl)piperazin-1-yl]sulfonylphenyl]acetamide is sourced from PubChem (CID 1257623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).