1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide

C30H41ClN4O4S — CID 51038252

IUPAC1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C30H41ClN4O4S/c1-23-5-8-27(21-29(23)31)35(30(37)26-11-15-34(16-12-26)24(2)36)14-4-13-32-17-19-33(20-18-32)22-25-6-9-28(10-7-25)40(3,38)39/h5-10,21,26H,4,11-20,22H2,1-3H3
InChIKeyIUFIHIITIVUXHU-UHFFFAOYSA-N
MW589.20 g/mol
LogP3.85
Rot. Bonds9

About 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide

1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide (PubChem CID 51038252) has the molecular formula C30H41ClN4O4S and a molecular weight of 589.20 g/mol. Its IUPAC name is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide
PubChem CID51038252
Molecular FormulaC30H41ClN4O4S
Molecular Weight589.20 g/mol
Exact Mass588.25
IUPAC Name1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide
SMILESCC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1
InChIInChI=1S/C30H41ClN4O4S/c1-23-5-8-27(21-29(23)31)35(30(37)26-11-15-34(16-12-26)24(2)36)14-4-13-32-17-19-33(20-18-32)22-25-6-9-28(10-7-25)40(3,38)39/h5-10,21,26H,4,11-20,22H2,1-3H3
InChIKeyIUFIHIITIVUXHU-UHFFFAOYSA-N
XLogP3.85
TPSA81.24 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500589.20
LogP ≤ 53.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide?
The IUPAC name of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide (CID 51038252) is 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide?
The canonical SMILES for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide is CC(=O)N1CCC(C(=O)N(CCCN2CCN(Cc3ccc(S(C)(=O)=O)cc3)CC2)c2ccc(C)c(Cl)c2)CC1.
What is the InChIKey of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide?
The InChIKey is IUFIHIITIVUXHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H41ClN4O4S/c1-23-5-8-27(21-29(23)31)35(30(37)26-11-15-34(16-12-26)24(2)36)14-4-13-32-17-19-33(20-18-32)22-25-6-9-28(10-7-25)40(3,38)39/h5-10,21,26H,4,11-20,22H2,1-3H3.
What are the key properties of 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide?
1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide has a molecular weight of 589.20 g/mol, XLogP of 3.85, 9 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-(3-chloro-4-methylphenyl)-N-[3-[4-[(4-methylsulfonylphenyl)methyl]piperazin-1-yl]propyl]piperidine-4-carboxamide is sourced from PubChem (CID 51038252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).