6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide

C27H30ClN3O4S — CID 164618436

IUPAC6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide
SMILESCCC(=O)c1ccc(-c2cc(S(=O)(=O)N(C)C)cnc2N2CCC(Oc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H30ClN3O4S/c1-4-26(32)20-7-5-19(6-8-20)25-17-24(36(33,34)30(2)3)18-29-27(25)31-15-13-23(14-16-31)35-22-11-9-21(28)10-12-22/h5-12,17-18,23H,4,13-16H2,1-3H3
InChIKeyHDUXPZKCIMZCRX-UHFFFAOYSA-N
MW528.07 g/mol
LogP5.29
Rot. Bonds8

About 6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide

6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide (PubChem CID 164618436) has the molecular formula C27H30ClN3O4S and a molecular weight of 528.07 g/mol. Its IUPAC name is 6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide.

Molecular Properties

Compound Name6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide
PubChem CID164618436
Molecular FormulaC27H30ClN3O4S
Molecular Weight528.07 g/mol
Exact Mass527.16
IUPAC Name6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide
SMILESCCC(=O)c1ccc(-c2cc(S(=O)(=O)N(C)C)cnc2N2CCC(Oc3ccc(Cl)cc3)CC2)cc1
InChIInChI=1S/C27H30ClN3O4S/c1-4-26(32)20-7-5-19(6-8-20)25-17-24(36(33,34)30(2)3)18-29-27(25)31-15-13-23(14-16-31)35-22-11-9-21(28)10-12-22/h5-12,17-18,23H,4,13-16H2,1-3H3
InChIKeyHDUXPZKCIMZCRX-UHFFFAOYSA-N
XLogP5.29
TPSA79.81 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500528.07
LogP ≤ 55.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide?
The IUPAC name of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide (CID 164618436) is 6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide.
What is the SMILES notation for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide?
The canonical SMILES for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide is CCC(=O)c1ccc(-c2cc(S(=O)(=O)N(C)C)cnc2N2CCC(Oc3ccc(Cl)cc3)CC2)cc1.
What is the InChIKey of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide?
The InChIKey is HDUXPZKCIMZCRX-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN3O4S/c1-4-26(32)20-7-5-19(6-8-20)25-17-24(36(33,34)30(2)3)18-29-27(25)31-15-13-23(14-16-31)35-22-11-9-21(28)10-12-22/h5-12,17-18,23H,4,13-16H2,1-3H3.
What are the key properties of 6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide?
6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide has a molecular weight of 528.07 g/mol, XLogP of 5.29, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[4-(4-chlorophenoxy)piperidin-1-yl]-N,N-dimethyl-5-(4-propanoylphenyl)pyridine-3-sulfonamide is sourced from PubChem (CID 164618436), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).