4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide

C19H31N3O3S — CID 87036659

IUPAC4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(C)CCN1CCN(C(=O)NCc2ccc(CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H31N3O3S/c1-16(2)8-9-21-10-12-22(13-11-21)19(23)20-14-17-4-6-18(7-5-17)15-26(3,24)25/h4-7,16H,8-15H2,1-3H3,(H,20,23)
InChIKeyGQIDSWCXIMBEEG-UHFFFAOYSA-N
MW381.54 g/mol
LogP2.10
Rot. Bonds7

About 4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide

4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide (PubChem CID 87036659) has the molecular formula C19H31N3O3S and a molecular weight of 381.54 g/mol. Its IUPAC name is 4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide.

Molecular Properties

Compound Name4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide
PubChem CID87036659
Molecular FormulaC19H31N3O3S
Molecular Weight381.54 g/mol
Exact Mass381.21
IUPAC Name4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide
SMILESCC(C)CCN1CCN(C(=O)NCc2ccc(CS(C)(=O)=O)cc2)CC1
InChIInChI=1S/C19H31N3O3S/c1-16(2)8-9-21-10-12-22(13-11-21)19(23)20-14-17-4-6-18(7-5-17)15-26(3,24)25/h4-7,16H,8-15H2,1-3H3,(H,20,23)
InChIKeyGQIDSWCXIMBEEG-UHFFFAOYSA-N
XLogP2.10
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500381.54
LogP ≤ 52.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The IUPAC name of 4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide (CID 87036659) is 4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide.
What is the SMILES notation for 4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The canonical SMILES for 4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide is CC(C)CCN1CCN(C(=O)NCc2ccc(CS(C)(=O)=O)cc2)CC1.
What is the InChIKey of 4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide?
The InChIKey is GQIDSWCXIMBEEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H31N3O3S/c1-16(2)8-9-21-10-12-22(13-11-21)19(23)20-14-17-4-6-18(7-5-17)15-26(3,24)25/h4-7,16H,8-15H2,1-3H3,(H,20,23).
What are the key properties of 4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide?
4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide has a molecular weight of 381.54 g/mol, XLogP of 2.10, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-methylbutyl)-N-[[4-(methylsulfonylmethyl)phenyl]methyl]piperazine-1-carboxamide is sourced from PubChem (CID 87036659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).