2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid

C19H27N3O5S — CID 3158623

IUPAC2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)CC1
InChIInChI=1S/C19H27N3O5S/c1-21-10-12-22(13-11-21)28(26,27)15-8-6-14(7-9-15)20-18(23)16-4-2-3-5-17(16)19(24)25/h6-9,16-17H,2-5,10-13H2,1H3,(H,20,23)(H,24,25)
InChIKeyNXQWCZDTTZJRQY-UHFFFAOYSA-N
MW409.51 g/mol
LogP1.45
Rot. Bonds5

About 2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid

2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (PubChem CID 3158623) has the molecular formula C19H27N3O5S and a molecular weight of 409.51 g/mol. Its IUPAC name is 2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
PubChem CID3158623
Molecular FormulaC19H27N3O5S
Molecular Weight409.51 g/mol
Exact Mass409.17
IUPAC Name2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)CC1
InChIInChI=1S/C19H27N3O5S/c1-21-10-12-22(13-11-21)28(26,27)15-8-6-14(7-9-15)20-18(23)16-4-2-3-5-17(16)19(24)25/h6-9,16-17H,2-5,10-13H2,1H3,(H,20,23)(H,24,25)
InChIKeyNXQWCZDTTZJRQY-UHFFFAOYSA-N
XLogP1.45
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 51.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738317
(1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1247054
trans-(1R,2R)-2-[[4-(azepan-1-ylsulfonyl)phenyl]carbamoyl]cyclohexane-1-carboxylate
CID 6964051
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
cis-(1S,2R)-2-[(4-sulfamoylphenyl)carbamoyl]cyclohexane-1-carboxylic acid
CID 2303628
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
2-[[4-(dimethylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3947885
2-[[4-(propan-2-ylsulfamoyl)phenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 2967476
N-(4-piperidin-1-ylsulfonylphenyl)cyclohexanecarboxamide
CID 1013273
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
CID 1226675
trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 99860038
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxamide
CID 17218057

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The IUPAC name of 2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid (CID 3158623) is 2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The canonical SMILES for 2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is CN1CCN(S(=O)(=O)c2ccc(NC(=O)C3CCCCC3C(=O)O)cc2)CC1.
What is the InChIKey of 2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
The InChIKey is NXQWCZDTTZJRQY-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H27N3O5S/c1-21-10-12-22(13-11-21)28(26,27)15-8-6-14(7-9-15)20-18(23)16-4-2-3-5-17(16)19(24)25/h6-9,16-17H,2-5,10-13H2,1H3,(H,20,23)(H,24,25).
What are the key properties of 2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid?
2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid has a molecular weight of 409.51 g/mol, XLogP of 1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 3158623), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).