4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide

C27H31ClN4O3S — CID 154041522

IUPAC4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide
SMILESCc1cc(C(C[C@H](c2ccc(C3CCN(S(N)(=O)=O)CC3)cc2)c2ccc(Cl)cc2C)=NO)ccn1
InChIInChI=1S/C27H31ClN4O3S/c1-18-15-24(28)7-8-25(18)26(17-27(31-33)23-9-12-30-19(2)16-23)22-5-3-20(4-6-22)21-10-13-32(14-11-21)36(29,34)35/h3-9,12,15-16,21,26,33H,10-11,13-14,17H2,1-2H3,(H2,29,34,35)/t26-/m1/s1
InChIKeyRYGNGLLNZUQTPV-AREMUKBSSA-N
MW527.09 g/mol
LogP5.14
Rot. Bonds7

About 4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide

4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide (PubChem CID 154041522) has the molecular formula C27H31ClN4O3S and a molecular weight of 527.09 g/mol. Its IUPAC name is 4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide.

Molecular Properties

Compound Name4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide
PubChem CID154041522
Molecular FormulaC27H31ClN4O3S
Molecular Weight527.09 g/mol
Exact Mass526.18
IUPAC Name4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide
SMILESCc1cc(C(C[C@H](c2ccc(C3CCN(S(N)(=O)=O)CC3)cc2)c2ccc(Cl)cc2C)=NO)ccn1
InChIInChI=1S/C27H31ClN4O3S/c1-18-15-24(28)7-8-25(18)26(17-27(31-33)23-9-12-30-19(2)16-23)22-5-3-20(4-6-22)21-10-13-32(14-11-21)36(29,34)35/h3-9,12,15-16,21,26,33H,10-11,13-14,17H2,1-2H3,(H2,29,34,35)/t26-/m1/s1
InChIKeyRYGNGLLNZUQTPV-AREMUKBSSA-N
XLogP5.14
TPSA108.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.09
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_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 4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide?
The IUPAC name of 4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide (CID 154041522) is 4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide.
What is the SMILES notation for 4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide?
The canonical SMILES for 4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide is Cc1cc(C(C[C@H](c2ccc(C3CCN(S(N)(=O)=O)CC3)cc2)c2ccc(Cl)cc2C)=NO)ccn1.
What is the InChIKey of 4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide?
The InChIKey is RYGNGLLNZUQTPV-AREMUKBSSA-N. The full InChI is InChI=1S/C27H31ClN4O3S/c1-18-15-24(28)7-8-25(18)26(17-27(31-33)23-9-12-30-19(2)16-23)22-5-3-20(4-6-22)21-10-13-32(14-11-21)36(29,34)35/h3-9,12,15-16,21,26,33H,10-11,13-14,17H2,1-2H3,(H2,29,34,35)/t26-/m1/s1.
What are the key properties of 4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide?
4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide has a molecular weight of 527.09 g/mol, XLogP of 5.14, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-[(1R)-1-(4-chloro-2-methylphenyl)-3-hydroxyimino-3-(2-methyl-4-pyridinyl)propyl]phenyl]piperidine-1-sulfonamide is sourced from PubChem (CID 154041522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).