4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide

C27H31N3O4S — CID 170345885

IUPAC4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C)CN(S(=O)(=O)c2ccccc2)CC1C(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C27H31N3O4S/c1-19(2)27(32)30-20(3)17-29(35(33,34)24-11-5-4-6-12-24)18-25(30)26(31)28-16-21-13-14-22-9-7-8-10-23(22)15-21/h4-15,19-20,25H,16-18H2,1-3H3,(H,28,31)
InChIKeyQSCOXZNFIXPDCU-UHFFFAOYSA-N
MW493.63 g/mol
LogP3.40
Rot. Bonds6

About 4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide

4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide (PubChem CID 170345885) has the molecular formula C27H31N3O4S and a molecular weight of 493.63 g/mol. Its IUPAC name is 4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide.

Molecular Properties

Compound Name4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide
PubChem CID170345885
Molecular FormulaC27H31N3O4S
Molecular Weight493.63 g/mol
Exact Mass493.20
IUPAC Name4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide
SMILESCC(C)C(=O)N1C(C)CN(S(=O)(=O)c2ccccc2)CC1C(=O)NCc1ccc2ccccc2c1
InChIInChI=1S/C27H31N3O4S/c1-19(2)27(32)30-20(3)17-29(35(33,34)24-11-5-4-6-12-24)18-25(30)26(31)28-16-21-13-14-22-9-7-8-10-23(22)15-21/h4-15,19-20,25H,16-18H2,1-3H3,(H,28,31)
InChIKeyQSCOXZNFIXPDCU-UHFFFAOYSA-N
XLogP3.40
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.63
LogP ≤ 53.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-(benzenesulfonyl)-N-[[3,5-difluoro-4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 170345893
methyl (2R,6R)-4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxylate
CID 175949061
(2R)-4-(benzenesulfonyl)-6-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 125064583
4-(benzenesulfonyl)-N-[[4-(furan-2-yl)phenyl]methyl]-6,6-dimethyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 170345936
1-(benzenesulfonyl)-N-[(3-propan-2-yloxyphenyl)methyl]piperidine-4-carboxamide
CID 94108023
4-(benzenesulfonyl)-7-methyl-N-(naphthalen-2-ylmethyl)-2,3-dihydro-1,4-benzoxazine-2-carboxamide
CID 133218852
4-benzyl-N-[[4-(furan-2-yl)phenyl]methyl]-6-methyl-1-(2-methylpropanoyl)piperazine-2-carboxamide
CID 174245391
(2R)-1-naphthalen-2-ylsulfonyl-N-[(4-propan-2-ylphenyl)methyl]pyrrolidine-2-carboxamide
CID 990825
(3R)-1-(benzenesulfonyl)-N-[(4-propan-2-yloxyphenyl)methyl]piperidine-3-carboxamide
CID 100659745
N-(naphthalen-2-ylmethyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 94042960
4-(4-cyanophenyl)sulfonyl-N-(naphthalen-2-ylmethyl)-1-(thiophene-2-carbonyl)piperazine-2-carboxamide
CID 170345879
1-naphthalen-2-ylsulfonyl-N-[(4-piperidin-1-ylsulfonylphenyl)methyl]piperidine-4-carboxamide
CID 43874904

Frequently Asked Questions

What is the IUPAC name of 4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide?
The IUPAC name of 4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide (CID 170345885) is 4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide.
What is the SMILES notation for 4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide?
The canonical SMILES for 4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide is CC(C)C(=O)N1C(C)CN(S(=O)(=O)c2ccccc2)CC1C(=O)NCc1ccc2ccccc2c1.
What is the InChIKey of 4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide?
The InChIKey is QSCOXZNFIXPDCU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H31N3O4S/c1-19(2)27(32)30-20(3)17-29(35(33,34)24-11-5-4-6-12-24)18-25(30)26(31)28-16-21-13-14-22-9-7-8-10-23(22)15-21/h4-15,19-20,25H,16-18H2,1-3H3,(H,28,31).
What are the key properties of 4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide?
4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide has a molecular weight of 493.63 g/mol, XLogP of 3.40, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(benzenesulfonyl)-6-methyl-1-(2-methylpropanoyl)-N-(naphthalen-2-ylmethyl)piperazine-2-carboxamide is sourced from PubChem (CID 170345885), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).