1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea

C15H19FN2O3S — CID 97000997

IUPAC1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea
SMILESCS(=O)(=O)Cc1cc(F)ccc1NC(=O)N[C@@H]1C=CCCC1
InChIInChI=1S/C15H19FN2O3S/c1-22(20,21)10-11-9-12(16)7-8-14(11)18-15(19)17-13-5-3-2-4-6-13/h3,5,7-9,13H,2,4,6,10H2,1H3,(H2,17,18,19)/t13-/m1/s1
InChIKeyXAUYBVAYBSZXKI-CYBMUJFWSA-N
MW326.39 g/mol
LogP2.60
Rot. Bonds4

About 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea

1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea (PubChem CID 97000997) has the molecular formula C15H19FN2O3S and a molecular weight of 326.39 g/mol. Its IUPAC name is 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea.

Molecular Properties

Compound Name1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea
PubChem CID97000997
Molecular FormulaC15H19FN2O3S
Molecular Weight326.39 g/mol
Exact Mass326.11
IUPAC Name1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea
SMILESCS(=O)(=O)Cc1cc(F)ccc1NC(=O)N[C@@H]1C=CCCC1
InChIInChI=1S/C15H19FN2O3S/c1-22(20,21)10-11-9-12(16)7-8-14(11)18-15(19)17-13-5-3-2-4-6-13/h3,5,7-9,13H,2,4,6,10H2,1H3,(H2,17,18,19)/t13-/m1/s1
InChIKeyXAUYBVAYBSZXKI-CYBMUJFWSA-N
XLogP2.60
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.39
LogP ≤ 52.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-cyclohex-2-en-1-yl-3-(3-fluoro-4-pyridinyl)urea
CID 75506417
(3R,5R)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3,5-dimethylpiperidine-1-carboxamide
CID 97225829
1-[4-fluoro-2-(methylsulfonylmethyl)phenyl]-3-pent-4-yn-2-ylurea
CID 75495168
1-(4-fluoro-2-methoxyphenyl)-3-[(1S,4R)-4-(hydroxymethyl)cyclopent-2-en-1-yl]urea
CID 111631374
1-cyclohex-2-en-1-yl-3-[2-(4-methylpiperazin-1-yl)phenyl]urea
CID 71920717
N-[(5-fluoro-2-methylphenyl)methyl]cyclohex-2-en-1-amine
CID 115968267
1-[(1R)-cyclohex-2-en-1-yl]-3-(2-methyl-4-pyrimidin-2-yloxyphenyl)urea
CID 97224040
3-(5-bromo-2-fluorophenyl)-N-[4-fluoro-2-(methylsulfonylmethyl)phenyl]prop-2-enamide
CID 71851609
2-chloro-N-cyclohex-2-en-1-yl-5-fluoroaniline
CID 107908419
6-[(2-ethyl-4-fluorophenyl)sulfamoyl]cyclohexene-1-carboxylic acid
CID 142066456
1-(2,4-difluorophenyl)-3-[2-(hydroxymethyl)cyclopentyl]urea
CID 103710023
1-cyclohexyl-3-(4-fluoro-2-methoxyphenyl)urea
CID 47202448

Frequently Asked Questions

What is the IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea?
The IUPAC name of 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea (CID 97000997) is 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea.
What is the SMILES notation for 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea?
The canonical SMILES for 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea is CS(=O)(=O)Cc1cc(F)ccc1NC(=O)N[C@@H]1C=CCCC1.
What is the InChIKey of 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea?
The InChIKey is XAUYBVAYBSZXKI-CYBMUJFWSA-N. The full InChI is InChI=1S/C15H19FN2O3S/c1-22(20,21)10-11-9-12(16)7-8-14(11)18-15(19)17-13-5-3-2-4-6-13/h3,5,7-9,13H,2,4,6,10H2,1H3,(H2,17,18,19)/t13-/m1/s1.
What are the key properties of 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea?
1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea has a molecular weight of 326.39 g/mol, XLogP of 2.60, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S)-cyclohex-2-en-1-yl]-3-[4-fluoro-2-(methylsulfonylmethyl)phenyl]urea is sourced from PubChem (CID 97000997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).