5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide

C22H22ClN3O3S — CID 3266339

IUPAC5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1
InChIInChI=1S/C22H22ClN3O3S/c1-30(28,29)26-14-12-25(13-15-26)17-10-8-16(9-11-17)24-22(27)20-6-2-5-19-18(20)4-3-7-21(19)23/h2-11H,12-15H2,1H3,(H,24,27)
InChIKeySSEPJDBFHOWHFE-UHFFFAOYSA-N
MW443.96 g/mol
LogP3.83
Rot. Bonds4

About 5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide

5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide (PubChem CID 3266339) has the molecular formula C22H22ClN3O3S and a molecular weight of 443.96 g/mol. Its IUPAC name is 5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide.

Molecular Properties

Compound Name5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
PubChem CID3266339
Molecular FormulaC22H22ClN3O3S
Molecular Weight443.96 g/mol
Exact Mass443.11
IUPAC Name5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
SMILESCS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1
InChIInChI=1S/C22H22ClN3O3S/c1-30(28,29)26-14-12-25(13-15-26)17-10-8-16(9-11-17)24-22(27)20-6-2-5-19-18(20)4-3-7-21(19)23/h2-11H,12-15H2,1H3,(H,24,27)
InChIKeySSEPJDBFHOWHFE-UHFFFAOYSA-N
XLogP3.83
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.96
LogP ≤ 53.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 1048483
5-chloro-N-[4-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 2949855
2-chloro-N-[3-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 110362862
2-fluoro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1087170
2-chloro-N-[[4-(4-methylsulfonylpiperazin-1-yl)phenyl]carbamothioyl]benzamide
CID 3656658
2-chloro-4-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1396003
3-bromo-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1421697
5-bromo-2-methoxy-3-methyl-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]benzamide
CID 1299265
N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]-4-phenylbenzamide
CID 1087164
5-chloro-N-(3-chloro-4-piperidin-1-ylphenyl)naphthalene-1-carboxamide
CID 29244386
N-[4-(4-ethylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide
CID 7342466
5-chloro-N-(3-chloro-4-methylphenyl)naphthalene-1-carboxamide
CID 17102027

Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide?
The IUPAC name of 5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide (CID 3266339) is 5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide.
What is the SMILES notation for 5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide?
The canonical SMILES for 5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide is CS(=O)(=O)N1CCN(c2ccc(NC(=O)c3cccc4c(Cl)cccc34)cc2)CC1.
What is the InChIKey of 5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide?
The InChIKey is SSEPJDBFHOWHFE-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H22ClN3O3S/c1-30(28,29)26-14-12-25(13-15-26)17-10-8-16(9-11-17)24-22(27)20-6-2-5-19-18(20)4-3-7-21(19)23/h2-11H,12-15H2,1H3,(H,24,27).
What are the key properties of 5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide?
5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide has a molecular weight of 443.96 g/mol, XLogP of 3.83, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[4-(4-methylsulfonylpiperazin-1-yl)phenyl]naphthalene-1-carboxamide is sourced from PubChem (CID 3266339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).