2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide

C16H31N5O4S — CID 16599160

IUPAC2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H31N5O4S/c1-2-7-17-16(23)18-15(22)14-19-10-12-21(13-11-19)26(24,25)20-8-5-3-4-6-9-20/h2-14H2,1H3,(H2,17,18,22,23)
InChIKeyYHRMKPGPGGWOIU-UHFFFAOYSA-N
MW389.52 g/mol
LogP-0.04
Rot. Bonds6

About 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide

2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide (PubChem CID 16599160) has the molecular formula C16H31N5O4S and a molecular weight of 389.52 g/mol. Its IUPAC name is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide.

Molecular Properties

Compound Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide
PubChem CID16599160
Molecular FormulaC16H31N5O4S
Molecular Weight389.52 g/mol
Exact Mass389.21
IUPAC Name2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide
SMILESCCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1
InChIInChI=1S/C16H31N5O4S/c1-2-7-17-16(23)18-15(22)14-19-10-12-21(13-11-19)26(24,25)20-8-5-3-4-6-9-20/h2-14H2,1H3,(H2,17,18,22,23)
InChIKeyYHRMKPGPGGWOIU-UHFFFAOYSA-N
XLogP-0.04
TPSA102.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.52
LogP ≤ 5-0.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide?
The IUPAC name of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide (CID 16599160) is 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide.
What is the SMILES notation for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide?
The canonical SMILES for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide is CCCNC(=O)NC(=O)CN1CCN(S(=O)(=O)N2CCCCCC2)CC1.
What is the InChIKey of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide?
The InChIKey is YHRMKPGPGGWOIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N5O4S/c1-2-7-17-16(23)18-15(22)14-19-10-12-21(13-11-19)26(24,25)20-8-5-3-4-6-9-20/h2-14H2,1H3,(H2,17,18,22,23).
What are the key properties of 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide?
2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide has a molecular weight of 389.52 g/mol, XLogP of -0.04, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(azepan-1-ylsulfonyl)piperazin-1-yl]-N-(propylcarbamoyl)acetamide is sourced from PubChem (CID 16599160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).