[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

C23H33ClN2O6S — CID 3678321

IUPAC[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1
InChIInChI=1S/C23H33ClN2O6S/c1-23(2,3)17-6-4-16(5-7-17)22(28)32-15-21(27)25-20-14-18(8-9-19(20)24)33(29,30)26-10-12-31-13-11-26/h8-9,14,16-17H,4-7,10-13,15H2,1-3H3,(H,25,27)
InChIKeyNTQMFLKVFHYMSM-UHFFFAOYSA-N
MW501.05 g/mol
LogP3.70
Rot. Bonds6

About [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate

[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (PubChem CID 3678321) has the molecular formula C23H33ClN2O6S and a molecular weight of 501.05 g/mol. Its IUPAC name is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.

Molecular Properties

Compound Name[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
PubChem CID3678321
Molecular FormulaC23H33ClN2O6S
Molecular Weight501.05 g/mol
Exact Mass500.17
IUPAC Name[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate
SMILESCC(C)(C)C1CCC(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1
InChIInChI=1S/C23H33ClN2O6S/c1-23(2,3)17-6-4-16(5-7-17)22(28)32-15-21(27)25-20-14-18(8-9-19(20)24)33(29,30)26-10-12-31-13-11-26/h8-9,14,16-17H,4-7,10-13,15H2,1-3H3,(H,25,27)
InChIKeyNTQMFLKVFHYMSM-UHFFFAOYSA-N
XLogP3.70
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.05
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The IUPAC name of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate (CID 3678321) is [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate.
What is the SMILES notation for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The canonical SMILES for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is CC(C)(C)C1CCC(C(=O)OCC(=O)Nc2cc(S(=O)(=O)N3CCOCC3)ccc2Cl)CC1.
What is the InChIKey of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
The InChIKey is NTQMFLKVFHYMSM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H33ClN2O6S/c1-23(2,3)17-6-4-16(5-7-17)22(28)32-15-21(27)25-20-14-18(8-9-19(20)24)33(29,30)26-10-12-31-13-11-26/h8-9,14,16-17H,4-7,10-13,15H2,1-3H3,(H,25,27).
What are the key properties of [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate?
[2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate has a molecular weight of 501.05 g/mol, XLogP of 3.70, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-chloro-5-morpholin-4-ylsulfonylanilino)-2-oxoethyl] 4-tert-butylcyclohexane-1-carboxylate is sourced from PubChem (CID 3678321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).