4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide

C16H21N5O3S — CID 119070454

IUPAC4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide
SMILESO=C(NCCn1ccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H21N5O3S/c22-16(18-7-9-19-8-6-17-14-19)20-10-12-21(13-11-20)25(23,24)15-4-2-1-3-5-15/h1-6,8,14H,7,9-13H2,(H,18,22)
InChIKeyQPHCYNCOIPSURY-UHFFFAOYSA-N
MW363.44 g/mol
LogP0.60
Rot. Bonds5

About 4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide

4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide (PubChem CID 119070454) has the molecular formula C16H21N5O3S and a molecular weight of 363.44 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide
PubChem CID119070454
Molecular FormulaC16H21N5O3S
Molecular Weight363.44 g/mol
Exact Mass363.14
IUPAC Name4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide
SMILESO=C(NCCn1ccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
InChIInChI=1S/C16H21N5O3S/c22-16(18-7-9-19-8-6-17-14-19)20-10-12-21(13-11-20)25(23,24)15-4-2-1-3-5-15/h1-6,8,14H,7,9-13H2,(H,18,22)
InChIKeyQPHCYNCOIPSURY-UHFFFAOYSA-N
XLogP0.60
TPSA87.54 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500363.44
LogP ≤ 50.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide (CID 119070454) is 4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide is O=C(NCCn1ccnc1)N1CCN(S(=O)(=O)c2ccccc2)CC1.
What is the InChIKey of 4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide?
The InChIKey is QPHCYNCOIPSURY-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H21N5O3S/c22-16(18-7-9-19-8-6-17-14-19)20-10-12-21(13-11-20)25(23,24)15-4-2-1-3-5-15/h1-6,8,14H,7,9-13H2,(H,18,22).
What are the key properties of 4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide?
4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide has a molecular weight of 363.44 g/mol, XLogP of 0.60, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-N-(2-imidazol-1-ylethyl)piperazine-1-carboxamide is sourced from PubChem (CID 119070454), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).