(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate

C24H31NO4S — CID 3572871

IUPAC(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C24H31NO4S/c1-16(2)20-14-11-18(4)15-23(20)29-24(26)21-7-5-6-8-22(21)25-30(27,28)19-12-9-17(3)10-13-19/h5-10,12-13,16,18,20,23,25H,11,14-15H2,1-4H3
InChIKeyGZOOFSNLMAKYOY-UHFFFAOYSA-N
MW429.58 g/mol
LogP5.41
Rot. Bonds6

About (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate

(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate (PubChem CID 3572871) has the molecular formula C24H31NO4S and a molecular weight of 429.58 g/mol. Its IUPAC name is (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate.

Molecular Properties

Compound Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate
PubChem CID3572871
Molecular FormulaC24H31NO4S
Molecular Weight429.58 g/mol
Exact Mass429.20
IUPAC Name(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate
SMILESCc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC2CC(C)CCC2C(C)C)cc1
InChIInChI=1S/C24H31NO4S/c1-16(2)20-14-11-18(4)15-23(20)29-24(26)21-7-5-6-8-22(21)25-30(27,28)19-12-9-17(3)10-13-19/h5-10,12-13,16,18,20,23,25H,11,14-15H2,1-4H3
InChIKeyGZOOFSNLMAKYOY-UHFFFAOYSA-N
XLogP5.41
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500429.58
LogP ≤ 55.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(5-methyl-2-propan-2-ylcyclohexyl) 2-(trimethylsilylamino)benzoate
CID 91731893
(5-methyl-2-propan-2-ylcyclohexyl) 2-chlorobenzoate
CID 71594437
2-[(1S)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylbenzoic acid
CID 18529176
(5-methyl-2-propan-2-ylcyclohexyl) 2-aminobenzoate
CID 8633
[2-(5-methyl-2-propan-2-ylcyclohexyl)oxy-2-oxoethyl] 2-[(4-methylphenyl)sulfonylamino]acetate
CID 4177280
(5-methyl-2-propan-2-ylcyclohexyl) 2,3-difluorobenzoate
CID 63840761
(5-methyl-2-propan-2-ylcyclohexyl) 3-amino-2-methylbenzoate
CID 63446666
[(1R,2R,5S)-5-methyl-2-propan-2-ylcyclohexyl] benzoate
CID 11086510
(5-methyl-2-propan-2-ylcyclohexyl) 4-methylbenzenesulfonate
CID 586629
phenyl 2-[(4-methylphenyl)sulfonylamino]benzoate
CID 154135516
methyl 3-[3-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl]oxycarbonylnaphthalen-2-yl]naphthalene-2-carboxylate
CID 58719298
cis-[(1R,2S,5R)-5-methyl-2-propan-2-ylcyclohexyl] (1S,2R)-2-(4-methylphenyl)cyclopropane-1-carboxylate
CID 101169926

Frequently Asked Questions

What is the IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate?
The IUPAC name of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate (CID 3572871) is (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate.
What is the SMILES notation for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate?
The canonical SMILES for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate is Cc1ccc(S(=O)(=O)Nc2ccccc2C(=O)OC2CC(C)CCC2C(C)C)cc1.
What is the InChIKey of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate?
The InChIKey is GZOOFSNLMAKYOY-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31NO4S/c1-16(2)20-14-11-18(4)15-23(20)29-24(26)21-7-5-6-8-22(21)25-30(27,28)19-12-9-17(3)10-13-19/h5-10,12-13,16,18,20,23,25H,11,14-15H2,1-4H3.
What are the key properties of (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate?
(5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate has a molecular weight of 429.58 g/mol, XLogP of 5.41, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (5-methyl-2-propan-2-ylcyclohexyl) 2-[(4-methylphenyl)sulfonylamino]benzoate is sourced from PubChem (CID 3572871), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).