1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

C27H31ClN5O4S+ — CID 118167920

IUPAC1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)[N+]1(S(=O)(=O)c2cnn(C)c2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C2(CCNCC2)C1C
InChIInChI=1S/C27H30ClN5O4S/c1-18-27(10-12-29-13-11-27)23-14-20(26(35)30-15-21-6-4-5-7-24(21)28)8-9-25(23)33(18,19(2)34)38(36,37)22-16-31-32(3)17-22/h4-9,14,16-18,29H,10-13,15H2,1-3H3/p+1
InChIKeyQODLZZYAIGXVOA-UHFFFAOYSA-O
MW557.10 g/mol
LogP3.27
Rot. Bonds5

About 1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide

1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (PubChem CID 118167920) has the molecular formula C27H31ClN5O4S+ and a molecular weight of 557.10 g/mol. Its IUPAC name is 1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound Name1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
PubChem CID118167920
Molecular FormulaC27H31ClN5O4S+
Molecular Weight557.10 g/mol
Exact Mass556.18
IUPAC Name1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
SMILESCC(=O)[N+]1(S(=O)(=O)c2cnn(C)c2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C2(CCNCC2)C1C
InChIInChI=1S/C27H30ClN5O4S/c1-18-27(10-12-29-13-11-27)23-14-20(26(35)30-15-21-6-4-5-7-24(21)28)8-9-25(23)33(18,19(2)34)38(36,37)22-16-31-32(3)17-22/h4-9,14,16-18,29H,10-13,15H2,1-3H3/p+1
InChIKeyQODLZZYAIGXVOA-UHFFFAOYSA-O
XLogP3.27
TPSA110.16 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500557.10
LogP ≤ 53.27
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

1'-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-pyridin-3-ylsulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118178983
4-[4-[[2-(4-chlorophenyl)-5,5-dimethylcyclohexen-1-yl]methyl]piperazin-1-yl]-N-(1-methylpyrazol-3-yl)sulfonylbenzamide
CID 145968700
4-chloro-N-[4-(1-cyclopropylpyrazol-4-yl)-1-methyl-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155536900
4-chloro-N-[1-methyl-4-(1-methylpyrazol-4-yl)-2-oxobenzo[cd]indol-6-yl]benzenesulfonamide
CID 155549078
N-{[1-(4-chlorobenzoyl)-2,3-dihydro-1H-indol-5-yl]methyl}-1-(difluoromethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 53009042
N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118167726
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1'-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 144865025
4-[(3-chloro-4-fluorophenyl)sulfonylamino]-N-[3-(4-methylpyrazol-1-yl)propyl]benzamide
CID 56291666
N-[(2-chlorophenyl)methyl]-2-cyclopropyl-1-(1,5-dimethylpyrazole-3-carbonyl)-1-(4-fluorophenyl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide
CID 118167927
N-[(4-chlorophenyl)methyl]-N-(2-ethyl-1-oxo-3H-isoindol-5-yl)-1-methylpyrazole-3-sulfonamide
CID 49834526
4-[2-[(4-chlorophenyl)methylcarbamoyl]-2,3-dihydro-1H-indol-5-yl]-1-methylpyrazole-3-sulfonic acid
CID 87416468
2-(3-chloro-2-methyl-N-(1-methylpyrazol-4-yl)sulfonylanilino)-N-[(3-formylphenyl)methyl]acetamide
CID 89196890

Frequently Asked Questions

What is the IUPAC name of 1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
The IUPAC name of 1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide (CID 118167920) is 1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for 1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for 1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is CC(=O)[N+]1(S(=O)(=O)c2cnn(C)c2)c2ccc(C(=O)NCc3ccccc3Cl)cc2C2(CCNCC2)C1C.
What is the InChIKey of 1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
The InChIKey is QODLZZYAIGXVOA-UHFFFAOYSA-O. The full InChI is InChI=1S/C27H30ClN5O4S/c1-18-27(10-12-29-13-11-27)23-14-20(26(35)30-15-21-6-4-5-7-24(21)28)8-9-25(23)33(18,19(2)34)38(36,37)22-16-31-32(3)17-22/h4-9,14,16-18,29H,10-13,15H2,1-3H3/p+1.
What are the key properties of 1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide?
1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide has a molecular weight of 557.10 g/mol, XLogP of 3.27, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-acetyl-N-[(2-chlorophenyl)methyl]-2-methyl-1-(1-methylpyrazol-4-yl)sulfonylspiro[2H-indol-1-ium-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118167920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).