4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

C18H22N4O3S — CID 27516632

IUPAC4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccnc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H22N4O3S/c23-18(20-14-17-7-4-8-19-13-17)21-9-11-22(12-10-21)26(24,25)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,20,23)
InChIKeyOONFRFFQHPPGAH-UHFFFAOYSA-N
MW374.47 g/mol
LogP1.44
Rot. Bonds5

About 4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide

4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (PubChem CID 27516632) has the molecular formula C18H22N4O3S and a molecular weight of 374.47 g/mol. Its IUPAC name is 4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.

Molecular Properties

Compound Name4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
PubChem CID27516632
Molecular FormulaC18H22N4O3S
Molecular Weight374.47 g/mol
Exact Mass374.14
IUPAC Name4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
SMILESO=C(NCc1cccnc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1
InChIInChI=1S/C18H22N4O3S/c23-18(20-14-17-7-4-8-19-13-17)21-9-11-22(12-10-21)26(24,25)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,20,23)
InChIKeyOONFRFFQHPPGAH-UHFFFAOYSA-N
XLogP1.44
TPSA82.61 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500374.47
LogP ≤ 51.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-methylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 47125297
4-benzylsulfonyl-N-[(3,5-dimethoxyphenyl)methyl]piperazine-1-carboxamide
CID 55909086
(4-benzylsulfonyl-1,4-diazepan-1-yl)-pyridin-3-ylmethanone
CID 110798876
4-benzylsulfonyl-N-[(3-propoxyphenyl)methyl]piperazine-1-carboxamide
CID 55809409
4-N-benzyl-1-N-(pyridin-3-ylmethyl)piperidine-1,4-dicarboxamide
CID 86911861
4-(2-bromophenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108620
4-[4-(4-methylpiperazin-1-yl)phenyl]-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108617
1-benzylsulfonyl-4-pyridin-3-ylsulfonylpiperazine
CID 55627851
4-(4-methylphenyl)-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide
CID 113108569
N-(pyridin-3-ylmethyl)-4-(thiophene-2-carbonyl)piperazine-1-carboxamide
CID 84528908
3-methyl-3-phenyl-N-(pyridin-3-ylmethyl)pyrrolidine-1-carboxamide
CID 166233761
2-[1-(pyridin-3-ylmethylcarbamoyl)azetidin-3-yl]acetic acid
CID 64619006

Frequently Asked Questions

What is the IUPAC name of 4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The IUPAC name of 4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide (CID 27516632) is 4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide.
What is the SMILES notation for 4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The canonical SMILES for 4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is O=C(NCc1cccnc1)N1CCN(S(=O)(=O)Cc2ccccc2)CC1.
What is the InChIKey of 4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
The InChIKey is OONFRFFQHPPGAH-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N4O3S/c23-18(20-14-17-7-4-8-19-13-17)21-9-11-22(12-10-21)26(24,25)15-16-5-2-1-3-6-16/h1-8,13H,9-12,14-15H2,(H,20,23).
What are the key properties of 4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide?
4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide has a molecular weight of 374.47 g/mol, XLogP of 1.44, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-benzylsulfonyl-N-(pyridin-3-ylmethyl)piperazine-1-carboxamide is sourced from PubChem (CID 27516632), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).