1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea

C15H20N2O3S — CID 916360

IUPAC1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC2[C@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C15H20N2O3S/c1-10-6-8-11(9-7-10)21(19,20)17-15(18)16-14-12-4-2-3-5-13(12)14/h6-9,12-14H,2-5H2,1H3,(H2,16,17,18)/t12-,13-/m0/s1
InChIKeyJIRRNKIYARHKRO-STQMWFEESA-N
MW308.40 g/mol
LogP2.17
Rot. Bonds3

About 1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea

1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea (PubChem CID 916360) has the molecular formula C15H20N2O3S and a molecular weight of 308.40 g/mol. Its IUPAC name is 1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea.

Molecular Properties

Compound Name1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
PubChem CID916360
Molecular FormulaC15H20N2O3S
Molecular Weight308.40 g/mol
Exact Mass308.12
IUPAC Name1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea
SMILESCc1ccc(S(=O)(=O)NC(=O)NC2[C@H]3CCCC[C@H]23)cc1
InChIInChI=1S/C15H20N2O3S/c1-10-6-8-11(9-7-10)21(19,20)17-15(18)16-14-12-4-2-3-5-13(12)14/h6-9,12-14H,2-5H2,1H3,(H2,16,17,18)/t12-,13-/m0/s1
InChIKeyJIRRNKIYARHKRO-STQMWFEESA-N
XLogP2.17
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.40
LogP ≤ 52.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(7-bicyclo[4.1.0]heptanyl)-3-(4-methylphenyl)sulfonylthiourea
CID 5218659
1-[(1R,2R)-2-hydroxycyclohexyl]-3-(4-methylphenyl)sulfonylurea
CID 40596016
1-[(1R,2S)-2-hydroxycyclopentyl]-3-(4-methylphenyl)sulfonylurea
CID 40596528
1-cyclohexyl-3-[(4-methylphenyl)sulfonylcarbamoylamino]urea
CID 2370277
1-[(2S,3R)-3-hydroxy-4,7,7-trimethyl-2-bicyclo[2.2.1]heptanyl]-3-(4-methylphenyl)sulfonylurea
CID 59004857
1-(1,5-dioxaspiro[5.5]undecan-11-yl)-3-(4-methylphenyl)sulfonylurea
CID 134115577
N-(4-methylphenyl)sulfonylcyclopropanecarboxamide
CID 46179849
1-(4-methylphenyl)sulfonyl-3-pyrrolidin-1-ylurea
CID 23275206
1-(4-methylphenyl)sulfonyl-3-[2,4,5-trihydroxy-6-(hydroxymethyl)oxan-3-yl]urea
CID 164517432
N-[4-[(4-methylphenyl)sulfonylamino]phenyl]sulfonylcyclohexanecarboxamide
CID 1350854
1-cycloheptyl-3-(3,4-dimethylphenyl)sulfonylurea
CID 154210091
1-cyclohexyl-3-(4-ethylphenyl)sulfonylurea
CID 10495173

Frequently Asked Questions

What is the IUPAC name of 1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea?
The IUPAC name of 1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea (CID 916360) is 1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea.
What is the SMILES notation for 1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea?
The canonical SMILES for 1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea is Cc1ccc(S(=O)(=O)NC(=O)NC2[C@H]3CCCC[C@H]23)cc1.
What is the InChIKey of 1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea?
The InChIKey is JIRRNKIYARHKRO-STQMWFEESA-N. The full InChI is InChI=1S/C15H20N2O3S/c1-10-6-8-11(9-7-10)21(19,20)17-15(18)16-14-12-4-2-3-5-13(12)14/h6-9,12-14H,2-5H2,1H3,(H2,16,17,18)/t12-,13-/m0/s1.
What are the key properties of 1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea?
1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea has a molecular weight of 308.40 g/mol, XLogP of 2.17, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(1S,6S)-7-bicyclo[4.1.0]heptanyl]-3-(4-methylphenyl)sulfonylurea is sourced from PubChem (CID 916360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).