1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

C31H33FN3O6S2+ — CID 118167607

IUPAC1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)[N+]1(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc2C2(CCNCC2)C1C1CC1
InChIInChI=1S/C31H32FN3O6S2/c1-20(36)35(43(40,41)25-11-9-23(32)10-12-25)28-13-8-22(30(37)34-24-4-3-5-26(19-24)42(2,38)39)18-27(28)31(14-16-33-17-15-31)29(35)21-6-7-21/h3-5,8-13,18-19,21,29,33H,6-7,14-17H2,1-2H3/p+1
InChIKeyVUBMOLSALUNSAR-UHFFFAOYSA-O
MW626.75 g/mol
LogP4.14
Rot. Bonds6

About 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (PubChem CID 118167607) has the molecular formula C31H33FN3O6S2+ and a molecular weight of 626.75 g/mol. Its IUPAC name is 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound Name1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
PubChem CID118167607
Molecular FormulaC31H33FN3O6S2+
Molecular Weight626.75 g/mol
Exact Mass626.18
IUPAC Name1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)[N+]1(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc2C2(CCNCC2)C1C1CC1
InChIInChI=1S/C31H32FN3O6S2/c1-20(36)35(43(40,41)25-11-9-23(32)10-12-25)28-13-8-22(30(37)34-24-4-3-5-26(19-24)42(2,38)39)18-27(28)31(14-16-33-17-15-31)29(35)21-6-7-21/h3-5,8-13,18-19,21,29,33H,6-7,14-17H2,1-2H3/p+1
InChIKeyVUBMOLSALUNSAR-UHFFFAOYSA-O
XLogP4.14
TPSA126.48 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500626.75
LogP ≤ 54.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1-phenylmethoxycarbonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxylic acid
CID 118167819
2-amino-4-[5-[(2-chlorophenyl)methylcarbamoyl]-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-1-yl]-4-oxobutanoic acid
CID 118167870
3-bromo-4-fluoro-N-(3-methylsulfonylphenyl)benzamide
CID 103706508
3-(cyclopropanecarbonylamino)-N-(3-methylsulfonylphenyl)benzamide
CID 33156436
1'-acetyl-N-(3-chlorophenyl)-2-cyclopropyl-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118179166
4-fluoro-N-[3-(methylsulfamoyl)phenyl]benzamide
CID 60755899
3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 17416178
N-(3-acetamidophenyl)-3-[(4-fluorobenzoyl)amino]benzamide
CID 39889179
3-[[2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-1',1'-dioxospiro[2H-indole-3,4'-thiane]-5-carbonyl]amino]benzoic acid
CID 71667544
N-(3-bromo-4-fluorophenyl)-3-methylsulfonylbenzamide
CID 115661329
N-[3-(3,4-dihydro-2H-pyrrol-1-ium-5-ylsulfamoyl)phenyl]-4-fluorobenzamide
CID 7986670
2-fluoro-3-methyl-N-(3-methylsulfonylphenyl)benzamide
CID 80710690

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
The IUPAC name of 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (CID 118167607) is 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is CC(=O)[N+]1(S(=O)(=O)c2ccc(F)cc2)c2ccc(C(=O)Nc3cccc(S(C)(=O)=O)c3)cc2C2(CCNCC2)C1C1CC1.
What is the InChIKey of 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
The InChIKey is VUBMOLSALUNSAR-UHFFFAOYSA-O. The full InChI is InChI=1S/C31H32FN3O6S2/c1-20(36)35(43(40,41)25-11-9-23(32)10-12-25)28-13-8-22(30(37)34-24-4-3-5-26(19-24)42(2,38)39)18-27(28)31(14-16-33-17-15-31)29(35)21-6-7-21/h3-5,8-13,18-19,21,29,33H,6-7,14-17H2,1-2H3/p+1.
What are the key properties of 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide has a molecular weight of 626.75 g/mol, XLogP of 4.14, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-2-cyclopropyl-1-(4-fluorophenyl)sulfonyl-N-(3-methylsulfonylphenyl)spiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118167607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).