6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

C23H25N3O6S2 — CID 18896179

IUPAC6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H25N3O6S2/c1-14(21(27)25-15-9-11-18(12-10-15)34(24,31)32)33-17-6-4-5-16(13-17)26-22(28)19-7-2-3-8-20(19)23(29)30/h2-6,9-14,19-20H,7-8H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H2,24,31,32)
InChIKeyULFSAVFUSHKYSQ-UHFFFAOYSA-N
MW503.60 g/mol
LogP3.06
Rot. Bonds8

About 6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid

6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (PubChem CID 18896179) has the molecular formula C23H25N3O6S2 and a molecular weight of 503.60 g/mol. Its IUPAC name is 6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.

Molecular Properties

Compound Name6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
PubChem CID18896179
Molecular FormulaC23H25N3O6S2
Molecular Weight503.60 g/mol
Exact Mass503.12
IUPAC Name6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
SMILESCC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1
InChIInChI=1S/C23H25N3O6S2/c1-14(21(27)25-15-9-11-18(12-10-15)34(24,31)32)33-17-6-4-5-16(13-17)26-22(28)19-7-2-3-8-20(19)23(29)30/h2-6,9-14,19-20H,7-8H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H2,24,31,32)
InChIKeyULFSAVFUSHKYSQ-UHFFFAOYSA-N
XLogP3.06
TPSA155.66 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.60
LogP ≤ 53.06
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

6-[[3-[1-(1,3-benzodioxol-5-ylamino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896189
6-[[3-[1-(3,5-dimethoxyanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896156
2-[3-(phenylcarbamothioylamino)phenyl]sulfanyl-N-(4-sulfamoylphenyl)propanamide
CID 19316312
6-[[3-[1-oxo-1-(2,3,5,6-tetrafluoroanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896180
6-[[3-[1-(4-iodoanilino)-1-oxobutan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896308
6-[[3-[1-[4-chloro-2-(trifluoromethyl)anilino]-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896145
N-[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]thiophene-2-carboxamide
CID 18906175
N-[4-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]cyclopropanecarboxamide
CID 22777234
6-[[4-[1-(4-ethoxycarbonylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785642
6-[[4-[1-(2-carbamoylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785676
6-[[4-[1-(3-chloro-2-methylanilino)-1-oxopropan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 22785621
6-[[3-[2-(4-butoxycarbonylanilino)-2-oxo-1-phenylethyl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 18896403

Frequently Asked Questions

What is the IUPAC name of 6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The IUPAC name of 6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid (CID 18896179) is 6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid.
What is the SMILES notation for 6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The canonical SMILES for 6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is CC(Sc1cccc(NC(=O)C2CC=CCC2C(=O)O)c1)C(=O)Nc1ccc(S(N)(=O)=O)cc1.
What is the InChIKey of 6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
The InChIKey is ULFSAVFUSHKYSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O6S2/c1-14(21(27)25-15-9-11-18(12-10-15)34(24,31)32)33-17-6-4-5-16(13-17)26-22(28)19-7-2-3-8-20(19)23(29)30/h2-6,9-14,19-20H,7-8H2,1H3,(H,25,27)(H,26,28)(H,29,30)(H2,24,31,32).
What are the key properties of 6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid?
6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid has a molecular weight of 503.60 g/mol, XLogP of 3.06, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[[3-[1-oxo-1-(4-sulfamoylanilino)propan-2-yl]sulfanylphenyl]carbamoyl]cyclohex-3-ene-1-carboxylic acid is sourced from PubChem (CID 18896179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).