(1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C19H25N3O5S — CID 1247054

IUPAC(1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C19H25N3O5S/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/h2-3,6-9,16-17H,4-5,10-13H2,1H3,(H,20,23)(H,24,25)/t16-,17+/m1/s1
InChIKeyOZFLFESHOSDAAE-SJORKVTESA-N
MW407.49 g/mol
LogP1.23
Rot. Bonds5

About (1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

(1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 1247054) has the molecular formula C19H25N3O5S and a molecular weight of 407.49 g/mol. Its IUPAC name is (1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name(1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID1247054
Molecular FormulaC19H25N3O5S
Molecular Weight407.49 g/mol
Exact Mass407.15
IUPAC Name(1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)CC1
InChIInChI=1S/C19H25N3O5S/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/h2-3,6-9,16-17H,4-5,10-13H2,1H3,(H,20,23)(H,24,25)/t16-,17+/m1/s1
InChIKeyOZFLFESHOSDAAE-SJORKVTESA-N
XLogP1.23
TPSA107.02 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500407.49
LogP ≤ 51.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 3158623
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide
CID 764494
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]acetamide;hydrate
CID 139066606
(1S,6R)-6-[[4-(acetylsulfamoyl)phenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 1009398
(1S)-2-[[4-(4-methylpiperidin-1-yl)sulfonylphenyl]carbamoyl]cyclohexane-1-carboxylic acid
CID 46738317
N-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamothioyl]cyclopropanecarboxamide
CID 1226675
(1S,6R)-6-[(4-acetylphenyl)carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 7028285
N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]-4-propan-2-ylbenzamide
CID 17177406
(1S,6R)-6-[4-(4-fluorophenyl)sulfonylpiperazine-1-carbonyl]cyclohex-3-ene-1-carboxylic acid
CID 27521988
N-[4-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]-2-methylcyclopropane-1-carboxamide
CID 51152560
2-methyl-N-[4-(3-methylpiperidin-1-yl)sulfonylphenyl]cyclopropane-1-carboxamide
CID 17218057
trans-(1S,2S)-2-methyl-N-[4-[(3R)-3-methylpiperidin-1-yl]sulfonylphenyl]cyclopropane-1-carboxamide
CID 99860038

Frequently Asked Questions

What is the IUPAC name of (1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of (1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 1247054) is (1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for (1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for (1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CN1CCN(S(=O)(=O)c2ccc(NC(=O)[C@@H]3CC=CC[C@@H]3C(=O)O)cc2)CC1.
What is the InChIKey of (1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is OZFLFESHOSDAAE-SJORKVTESA-N. The full InChI is InChI=1S/C19H25N3O5S/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/h2-3,6-9,16-17H,4-5,10-13H2,1H3,(H,20,23)(H,24,25)/t16-,17+/m1/s1.
What are the key properties of (1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
(1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 407.49 g/mol, XLogP of 1.23, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (1S,6R)-6-[[4-(4-methylpiperazin-1-yl)sulfonylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 1247054), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).