3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide

C22H32Cl2N2O3S — CID 138642370

IUPAC3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide
SMILESC=CC[C@@]1(C)CCC(c2ccc(Cl)cc2)N(C(CC)CNS(=O)(=O)CCCCl)C1=O
InChIInChI=1S/C22H32Cl2N2O3S/c1-4-12-22(3)13-11-20(17-7-9-18(24)10-8-17)26(21(22)27)19(5-2)16-25-30(28,29)15-6-14-23/h4,7-10,19-20,25H,1,5-6,11-16H2,2-3H3/t19?,20?,22-/m0/s1
InChIKeyZKDWQXKZLRVPCT-AOMIVXANSA-N
MW475.48 g/mol
LogP4.91
Rot. Bonds11

About 3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide

3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide (PubChem CID 138642370) has the molecular formula C22H32Cl2N2O3S and a molecular weight of 475.48 g/mol. Its IUPAC name is 3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide
PubChem CID138642370
Molecular FormulaC22H32Cl2N2O3S
Molecular Weight475.48 g/mol
Exact Mass474.15
IUPAC Name3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide
SMILESC=CC[C@@]1(C)CCC(c2ccc(Cl)cc2)N(C(CC)CNS(=O)(=O)CCCCl)C1=O
InChIInChI=1S/C22H32Cl2N2O3S/c1-4-12-22(3)13-11-20(17-7-9-18(24)10-8-17)26(21(22)27)19(5-2)16-25-30(28,29)15-6-14-23/h4,7-10,19-20,25H,1,5-6,11-16H2,2-3H3/t19?,20?,22-/m0/s1
InChIKeyZKDWQXKZLRVPCT-AOMIVXANSA-N
XLogP4.91
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds11
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500475.48
LogP ≤ 54.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide?
The IUPAC name of 3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide (CID 138642370) is 3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide.
What is the SMILES notation for 3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide?
The canonical SMILES for 3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide is C=CC[C@@]1(C)CCC(c2ccc(Cl)cc2)N(C(CC)CNS(=O)(=O)CCCCl)C1=O.
What is the InChIKey of 3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide?
The InChIKey is ZKDWQXKZLRVPCT-AOMIVXANSA-N. The full InChI is InChI=1S/C22H32Cl2N2O3S/c1-4-12-22(3)13-11-20(17-7-9-18(24)10-8-17)26(21(22)27)19(5-2)16-25-30(28,29)15-6-14-23/h4,7-10,19-20,25H,1,5-6,11-16H2,2-3H3/t19?,20?,22-/m0/s1.
What are the key properties of 3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide?
3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide has a molecular weight of 475.48 g/mol, XLogP of 4.91, 11 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[2-[(3R)-6-(4-chlorophenyl)-3-methyl-2-oxo-3-prop-2-enylpiperidin-1-yl]butyl]propane-1-sulfonamide is sourced from PubChem (CID 138642370), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).