1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid

C18H27N3O5S — CID 122088207

IUPAC1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCCC(C)NS(=O)(=O)Cc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C18H27N3O5S/c1-3-13(2)20-27(25,26)12-14-6-4-8-16(10-14)19-18(24)21-9-5-7-15(11-21)17(22)23/h4,6,8,10,13,15,20H,3,5,7,9,11-12H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyGWERUAZHGLDSIL-UHFFFAOYSA-N
MW397.50 g/mol
LogP2.23
Rot. Bonds7

About 1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid

1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid (PubChem CID 122088207) has the molecular formula C18H27N3O5S and a molecular weight of 397.50 g/mol. Its IUPAC name is 1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid.

Molecular Properties

Compound Name1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
PubChem CID122088207
Molecular FormulaC18H27N3O5S
Molecular Weight397.50 g/mol
Exact Mass397.17
IUPAC Name1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
SMILESCCC(C)NS(=O)(=O)Cc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1
InChIInChI=1S/C18H27N3O5S/c1-3-13(2)20-27(25,26)12-14-6-4-8-16(10-14)19-18(24)21-9-5-7-15(11-21)17(22)23/h4,6,8,10,13,15,20H,3,5,7,9,11-12H2,1-2H3,(H,19,24)(H,22,23)
InChIKeyGWERUAZHGLDSIL-UHFFFAOYSA-N
XLogP2.23
TPSA115.81 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.50
LogP ≤ 52.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

1-[(3-propanoylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122087292
(3R)-1-[(3-acetylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 28512783
1-[(3-chlorophenyl)carbamoyl]piperidine-3-carboxylic acid
CID 16777736
1-[(3-ethoxycarbonylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 122076129
(3R)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81121226
1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 43318366
(3S)-1-[(3-methylsulfanylphenyl)carbamoyl]piperidine-3-carboxylic acid
CID 81125642
1-[[4-(butan-2-ylcarbamoyl)phenyl]carbamoyl]piperidine-3-carboxylic acid
CID 122077559
1-[1-[(3-methylphenyl)carbamoyl]piperidine-3-carbonyl]pyrrolidine-3-carboxylic acid
CID 119355069
N-[3-(butan-2-ylsulfamoylmethyl)phenyl]cyclopentene-1-carboxamide
CID 84592111
ethyl (3S)-1-[(3-ethylphenyl)carbamoyl]piperidine-3-carboxylate
CID 51664598
2-[3-[(3-ethylpiperidine-1-carbonyl)amino]phenyl]acetic acid
CID 65345636

Frequently Asked Questions

What is the IUPAC name of 1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The IUPAC name of 1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid (CID 122088207) is 1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid.
What is the SMILES notation for 1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The canonical SMILES for 1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid is CCC(C)NS(=O)(=O)Cc1cccc(NC(=O)N2CCCC(C(=O)O)C2)c1.
What is the InChIKey of 1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
The InChIKey is GWERUAZHGLDSIL-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H27N3O5S/c1-3-13(2)20-27(25,26)12-14-6-4-8-16(10-14)19-18(24)21-9-5-7-15(11-21)17(22)23/h4,6,8,10,13,15,20H,3,5,7,9,11-12H2,1-2H3,(H,19,24)(H,22,23).
What are the key properties of 1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid?
1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid has a molecular weight of 397.50 g/mol, XLogP of 2.23, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(butan-2-ylsulfamoylmethyl)phenyl]carbamoyl]piperidine-3-carboxylic acid is sourced from PubChem (CID 122088207), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).