N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine

C22H30ClN2O5PS — CID 71816681

IUPACN-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine
SMILESCCOP(=O)(OCC)C1(Nc2ccc(Cl)cc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H30ClN2O5PS/c1-4-29-31(26,30-5-2)22(24-20-10-8-19(23)9-11-20)14-16-25(17-15-22)32(27,28)21-12-6-18(3)7-13-21/h6-13,24H,4-5,14-17H2,1-3H3
InChIKeyGBEQFSNEKKHZLZ-UHFFFAOYSA-N
MW500.99 g/mol
LogP5.51
Rot. Bonds9

About N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine

N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine (PubChem CID 71816681) has the molecular formula C22H30ClN2O5PS and a molecular weight of 500.99 g/mol. Its IUPAC name is N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine.

Molecular Properties

Compound NameN-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine
PubChem CID71816681
Molecular FormulaC22H30ClN2O5PS
Molecular Weight500.99 g/mol
Exact Mass500.13
IUPAC NameN-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine
SMILESCCOP(=O)(OCC)C1(Nc2ccc(Cl)cc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1
InChIInChI=1S/C22H30ClN2O5PS/c1-4-29-31(26,30-5-2)22(24-20-10-8-19(23)9-11-20)14-16-25(17-15-22)32(27,28)21-12-6-18(3)7-13-21/h6-13,24H,4-5,14-17H2,1-3H3
InChIKeyGBEQFSNEKKHZLZ-UHFFFAOYSA-N
XLogP5.51
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.99
LogP ≤ 55.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

1,4-bis(diethoxyphosphorylmethyl)-7-(4-methylphenyl)sulfonyl-1,4,7-triazonane
CID 22889149
2-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-N-(4-methylphenyl)acetamide
CID 2685661
1-[(4-chlorophenyl)methyl]-4-(4-methylphenyl)sulfonylpiperazin-1-ium
CID 4755596
N-(4-chlorophenyl)-4-(4-methylphenyl)sulfonylpiperazine-1-carbothioamide
CID 8743430
1-ethylsulfonyl-4-(4-methylphenyl)sulfonylpiperazine
CID 719622
4-methyl-1-(4-methylphenyl)sulfonylpiperidin-4-ol
CID 81103611
(3aR,6aR)-3a-diethoxyphosphoryl-3,3-dimethyl-5-(4-methylphenyl)sulfonyl-1,4,6,6a-tetrahydrofuro[3,4-c]pyrrole
CID 11293362
8-(4-chlorophenyl)sulfonyl-3-(4-methylphenyl)-1,4,8-triazaspiro[4.5]dec-3-en-2-one
CID 53029773
[8-(4-chlorophenyl)sulfonyl-1-thia-4,8-diazaspiro[4.5]decan-4-yl]-(4-methylphenyl)methanone
CID 3959670
N-[4-(4-chlorophenyl)sulfonylpiperazine-1-carbothioyl]-4-methylbenzamide
CID 3308203
4-ethylsulfonyl-1-(4-methylphenyl)sulfonyl-4-phenylpiperidine
CID 3030557
N-[4-[4-(4-chlorophenyl)sulfonylpiperazin-1-yl]-3-fluorophenyl]-4-methylbenzamide
CID 1485265

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine?
The IUPAC name of N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine (CID 71816681) is N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine.
What is the SMILES notation for N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine?
The canonical SMILES for N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine is CCOP(=O)(OCC)C1(Nc2ccc(Cl)cc2)CCN(S(=O)(=O)c2ccc(C)cc2)CC1.
What is the InChIKey of N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine?
The InChIKey is GBEQFSNEKKHZLZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H30ClN2O5PS/c1-4-29-31(26,30-5-2)22(24-20-10-8-19(23)9-11-20)14-16-25(17-15-22)32(27,28)21-12-6-18(3)7-13-21/h6-13,24H,4-5,14-17H2,1-3H3.
What are the key properties of N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine?
N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine has a molecular weight of 500.99 g/mol, XLogP of 5.51, 9 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)-4-diethoxyphosphoryl-1-(4-methylphenyl)sulfonylpiperidin-4-amine is sourced from PubChem (CID 71816681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).