tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate

C21H31NO4S — CID 102169340

IUPACtert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C21H31NO4S/c1-15-11-13-18(14-12-15)27(24,25)22-19(17-9-7-6-8-10-17)16(2)20(23)26-21(3,4)5/h11-14,17,19,22H,2,6-10H2,1,3-5H3/t19-/m1/s1
InChIKeyBCRFUTSDQRRIEC-LJQANCHMSA-N
MW393.55 g/mol
LogP4.12
Rot. Bonds6

About tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate

tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate (PubChem CID 102169340) has the molecular formula C21H31NO4S and a molecular weight of 393.55 g/mol. Its IUPAC name is tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate.

Molecular Properties

Compound Nametert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
PubChem CID102169340
Molecular FormulaC21H31NO4S
Molecular Weight393.55 g/mol
Exact Mass393.20
IUPAC Nametert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate
SMILESC=C(C(=O)OC(C)(C)C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C1CCCCC1
InChIInChI=1S/C21H31NO4S/c1-15-11-13-18(14-12-15)27(24,25)22-19(17-9-7-6-8-10-17)16(2)20(23)26-21(3,4)5/h11-14,17,19,22H,2,6-10H2,1,3-5H3/t19-/m1/s1
InChIKeyBCRFUTSDQRRIEC-LJQANCHMSA-N
XLogP4.12
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.55
LogP ≤ 54.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
The IUPAC name of tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate (CID 102169340) is tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate.
What is the SMILES notation for tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
The canonical SMILES for tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate is C=C(C(=O)OC(C)(C)C)[C@@H](NS(=O)(=O)c1ccc(C)cc1)C1CCCCC1.
What is the InChIKey of tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
The InChIKey is BCRFUTSDQRRIEC-LJQANCHMSA-N. The full InChI is InChI=1S/C21H31NO4S/c1-15-11-13-18(14-12-15)27(24,25)22-19(17-9-7-6-8-10-17)16(2)20(23)26-21(3,4)5/h11-14,17,19,22H,2,6-10H2,1,3-5H3/t19-/m1/s1.
What are the key properties of tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate?
tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate has a molecular weight of 393.55 g/mol, XLogP of 4.12, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(S)-cyclohexyl-[(4-methylphenyl)sulfonylamino]methyl]prop-2-enoate is sourced from PubChem (CID 102169340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).