N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide

C36H42Cl2N4O4S — CID 177490594

IUPACN-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide
SMILESCO/N=C(/CN(C)S(=O)(=O)c1ccc(N(C)C)c2ccccc12)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H42Cl2N4O4S/c1-40(2)34-16-17-35(30-13-9-8-12-29(30)34)47(44,45)41(3)25-33(39-46-4)28(26-14-15-31(37)32(38)24-26)18-21-42-22-19-36(43,20-23-42)27-10-6-5-7-11-27/h5-17,24,28,43H,18-23,25H2,1-4H3/b39-33-
InChIKeyBUBSYEDWGKJXQZ-SCURRHDHSA-N
MW697.73 g/mol
LogP6.99
Rot. Bonds12

About N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide

N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide (PubChem CID 177490594) has the molecular formula C36H42Cl2N4O4S and a molecular weight of 697.73 g/mol. Its IUPAC name is N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide.

Molecular Properties

Compound NameN-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide
PubChem CID177490594
Molecular FormulaC36H42Cl2N4O4S
Molecular Weight697.73 g/mol
Exact Mass696.23
IUPAC NameN-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide
SMILESCO/N=C(/CN(C)S(=O)(=O)c1ccc(N(C)C)c2ccccc12)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C36H42Cl2N4O4S/c1-40(2)34-16-17-35(30-13-9-8-12-29(30)34)47(44,45)41(3)25-33(39-46-4)28(26-14-15-31(37)32(38)24-26)18-21-42-22-19-36(43,20-23-42)27-10-6-5-7-11-27/h5-17,24,28,43H,18-23,25H2,1-4H3/b39-33-
InChIKeyBUBSYEDWGKJXQZ-SCURRHDHSA-N
XLogP6.99
TPSA85.68 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500697.73
LogP ≤ 56.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide?
The IUPAC name of N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide (CID 177490594) is N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide.
What is the SMILES notation for N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide?
The canonical SMILES for N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide is CO/N=C(/CN(C)S(=O)(=O)c1ccc(N(C)C)c2ccccc12)C(CCN1CCC(O)(c2ccccc2)CC1)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide?
The InChIKey is BUBSYEDWGKJXQZ-SCURRHDHSA-N. The full InChI is InChI=1S/C36H42Cl2N4O4S/c1-40(2)34-16-17-35(30-13-9-8-12-29(30)34)47(44,45)41(3)25-33(39-46-4)28(26-14-15-31(37)32(38)24-26)18-21-42-22-19-36(43,20-23-42)27-10-6-5-7-11-27/h5-17,24,28,43H,18-23,25H2,1-4H3/b39-33-.
What are the key properties of N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide?
N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide has a molecular weight of 697.73 g/mol, XLogP of 6.99, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2E)-3-(3,4-dichlorophenyl)-5-(4-hydroxy-4-phenylpiperidin-1-yl)-2-methoxyiminopentyl]-4-(dimethylamino)-N-methylnaphthalene-1-sulfonamide is sourced from PubChem (CID 177490594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).