N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide

C16H31N3O3S — CID 47769316

IUPACN-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide
SMILESCCCCC1CCC(NC(=O)N2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C16H31N3O3S/c1-3-4-5-14-6-8-15(9-7-14)17-16(20)18-10-12-19(13-11-18)23(2,21)22/h14-15H,3-13H2,1-2H3,(H,17,20)
InChIKeyKCUMDNDBAJUKSH-UHFFFAOYSA-N
MW345.51 g/mol
LogP2.02
Rot. Bonds5

About N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide

N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide (PubChem CID 47769316) has the molecular formula C16H31N3O3S and a molecular weight of 345.51 g/mol. Its IUPAC name is N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide.

Molecular Properties

Compound NameN-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide
PubChem CID47769316
Molecular FormulaC16H31N3O3S
Molecular Weight345.51 g/mol
Exact Mass345.21
IUPAC NameN-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide
SMILESCCCCC1CCC(NC(=O)N2CCN(S(C)(=O)=O)CC2)CC1
InChIInChI=1S/C16H31N3O3S/c1-3-4-5-14-6-8-15(9-7-14)17-16(20)18-10-12-19(13-11-18)23(2,21)22/h14-15H,3-13H2,1-2H3,(H,17,20)
InChIKeyKCUMDNDBAJUKSH-UHFFFAOYSA-N
XLogP2.02
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.51
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide?
The IUPAC name of N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide (CID 47769316) is N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide.
What is the SMILES notation for N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide?
The canonical SMILES for N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide is CCCCC1CCC(NC(=O)N2CCN(S(C)(=O)=O)CC2)CC1.
What is the InChIKey of N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide?
The InChIKey is KCUMDNDBAJUKSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H31N3O3S/c1-3-4-5-14-6-8-15(9-7-14)17-16(20)18-10-12-19(13-11-18)23(2,21)22/h14-15H,3-13H2,1-2H3,(H,17,20).
What are the key properties of N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide?
N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide has a molecular weight of 345.51 g/mol, XLogP of 2.02, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butylcyclohexyl)-4-methylsulfonylpiperazine-1-carboxamide is sourced from PubChem (CID 47769316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).