6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide

C25H31FN4O4S — CID 59178309

IUPAC6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
SMILESCS(=O)(=O)Nc1cccc(N2CCN(CCCCNC(=O)C3=Cc4cc(F)ccc4OC3)CC2)c1
InChIInChI=1S/C25H31FN4O4S/c1-35(32,33)28-22-5-4-6-23(17-22)30-13-11-29(12-14-30)10-3-2-9-27-25(31)20-15-19-16-21(26)7-8-24(19)34-18-20/h4-8,15-17,28H,2-3,9-14,18H2,1H3,(H,27,31)
InChIKeyDMSJIZVROOMPTA-UHFFFAOYSA-N
MW502.61 g/mol
LogP2.69
Rot. Bonds9

About 6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide

6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide (PubChem CID 59178309) has the molecular formula C25H31FN4O4S and a molecular weight of 502.61 g/mol. Its IUPAC name is 6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide.

Molecular Properties

Compound Name6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
PubChem CID59178309
Molecular FormulaC25H31FN4O4S
Molecular Weight502.61 g/mol
Exact Mass502.21
IUPAC Name6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
SMILESCS(=O)(=O)Nc1cccc(N2CCN(CCCCNC(=O)C3=Cc4cc(F)ccc4OC3)CC2)c1
InChIInChI=1S/C25H31FN4O4S/c1-35(32,33)28-22-5-4-6-23(17-22)30-13-11-29(12-14-30)10-3-2-9-27-25(31)20-15-19-16-21(26)7-8-24(19)34-18-20/h4-8,15-17,28H,2-3,9-14,18H2,1H3,(H,27,31)
InChIKeyDMSJIZVROOMPTA-UHFFFAOYSA-N
XLogP2.69
TPSA90.98 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.61
LogP ≤ 52.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[4-(3-acetamidophenyl)piperazin-1-yl]butyl]-6-chloro-2H-chromene-3-carboxamide
CID 59178321
N-[4-[4-(2,3-dichlorophenyl)piperazin-1-yl]butyl]-6-fluoro-2H-chromene-3-carboxamide
CID 59178312
6-fluoro-N-[4-[4-(2-oxo-1,3-dihydrobenzimidazol-4-yl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 68906098
6-methoxy-N-[4-[4-(3-nitrophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 59178314
N-[4-[4-(3-hydroxyphenyl)piperazin-1-yl]butyl]-7-methoxy-2H-chromene-3-carboxamide
CID 59178325
4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butanamide
CID 68546178
N-[4-[4-(3-fluorophenyl)piperazin-1-yl]butyl]-3,4-dihydronaphthalene-2-carboxamide
CID 11509733
N-[3-(4-methylpiperazin-1-yl)propyl]-2H-chromene-3-carboxamide
CID 22578449
N-[4-[4-(4-nitrosophenyl)piperazin-1-yl]butyl]-2H-chromene-3-carboxamide
CID 89099753
ethyl 4-[4-[4-(2H-chromene-3-carbonylamino)butyl]piperazin-1-yl]benzoate
CID 24888803
N-(3-pyrrolidin-1-ylpropyl)-2H-chromene-3-carboxamide
CID 46353382
2-fluoro-N-[4-[4-(3-methylphenyl)piperazin-1-yl]butyl]benzamide
CID 39306024

Frequently Asked Questions

What is the IUPAC name of 6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
The IUPAC name of 6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide (CID 59178309) is 6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide.
What is the SMILES notation for 6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
The canonical SMILES for 6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide is CS(=O)(=O)Nc1cccc(N2CCN(CCCCNC(=O)C3=Cc4cc(F)ccc4OC3)CC2)c1.
What is the InChIKey of 6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
The InChIKey is DMSJIZVROOMPTA-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O4S/c1-35(32,33)28-22-5-4-6-23(17-22)30-13-11-29(12-14-30)10-3-2-9-27-25(31)20-15-19-16-21(26)7-8-24(19)34-18-20/h4-8,15-17,28H,2-3,9-14,18H2,1H3,(H,27,31).
What are the key properties of 6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide?
6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide has a molecular weight of 502.61 g/mol, XLogP of 2.69, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-fluoro-N-[4-[4-[3-(methanesulfonamido)phenyl]piperazin-1-yl]butyl]-2H-chromene-3-carboxamide is sourced from PubChem (CID 59178309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).