N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide

C18H28N4O3S — CID 50945875

IUPACN-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3CCCN(S(C)(=O)=O)C3)cc2)CC1
InChIInChI=1S/C18H28N4O3S/c1-20-10-12-21(13-11-20)17-7-5-16(6-8-17)19-18(23)15-4-3-9-22(14-15)26(2,24)25/h5-8,15H,3-4,9-14H2,1-2H3,(H,19,23)
InChIKeyPUBYOBHIRQDURV-UHFFFAOYSA-N
MW380.51 g/mol
LogP1.05
Rot. Bonds4

About N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide

N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide (PubChem CID 50945875) has the molecular formula C18H28N4O3S and a molecular weight of 380.51 g/mol. Its IUPAC name is N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide.

Molecular Properties

Compound NameN-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
PubChem CID50945875
Molecular FormulaC18H28N4O3S
Molecular Weight380.51 g/mol
Exact Mass380.19
IUPAC NameN-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
SMILESCN1CCN(c2ccc(NC(=O)C3CCCN(S(C)(=O)=O)C3)cc2)CC1
InChIInChI=1S/C18H28N4O3S/c1-20-10-12-21(13-11-20)17-7-5-16(6-8-17)19-18(23)15-4-3-9-22(14-15)26(2,24)25/h5-8,15H,3-4,9-14H2,1-2H3,(H,19,23)
InChIKeyPUBYOBHIRQDURV-UHFFFAOYSA-N
XLogP1.05
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.51
LogP ≤ 51.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

(3R)-1-(4-chlorophenyl)sulfonyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 30331284
1-acetyl-N-[4-(4-methylpiperazin-1-yl)phenyl]piperidine-3-carboxamide
CID 110686171
(3R)-N-[4-(1-methylpiperidin-4-yl)oxyphenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 95119187
1-methylsulfonyl-N-(4-morpholin-4-ylphenyl)azetidine-3-carboxamide
CID 90513233
(3S)-N-(3-fluoro-5-pyrrolidin-1-ylphenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 52511309
N-[4-(cyanomethyl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide
CID 50946331
1-(4-fluorophenyl)sulfonyl-N-(4-pyrrolidin-1-ylphenyl)piperidine-3-carboxamide
CID 133166796
(3R)-1-(4-methylphenyl)sulfonyl-N-(4-morpholin-4-ylphenyl)piperidine-3-carboxamide
CID 100525168
(3R)-1-methylsulfonyl-N-[(1S)-1-(4-pyrrolidin-1-ylphenyl)ethyl]piperidine-3-carboxamide
CID 95118836
(3S)-N-(3-bromo-4-chlorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 146337072
(3S)-N-(4-morpholin-4-ylphenyl)-1-thiophen-2-ylsulfonylpiperidine-3-carboxamide
CID 41083967
(3S)-N-(3-fluorophenyl)-1-methylsulfonylpiperidine-3-carboxamide
CID 7258343

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide?
The IUPAC name of N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide (CID 50945875) is N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide.
What is the SMILES notation for N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide?
The canonical SMILES for N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide is CN1CCN(c2ccc(NC(=O)C3CCCN(S(C)(=O)=O)C3)cc2)CC1.
What is the InChIKey of N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide?
The InChIKey is PUBYOBHIRQDURV-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N4O3S/c1-20-10-12-21(13-11-20)17-7-5-16(6-8-17)19-18(23)15-4-3-9-22(14-15)26(2,24)25/h5-8,15H,3-4,9-14H2,1-2H3,(H,19,23).
What are the key properties of N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide?
N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide has a molecular weight of 380.51 g/mol, XLogP of 1.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methylpiperazin-1-yl)phenyl]-1-methylsulfonylpiperidine-3-carboxamide is sourced from PubChem (CID 50945875), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).