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

C25H28ClN5O3S — CID 118167587

IUPACN-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC1N(S(=O)(=O)c2ccnn2C)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCNCC2
InChIInChI=1S/C25H28ClN5O3S/c1-17-25(10-13-27-14-11-25)20-15-18(24(32)28-16-19-5-3-4-6-21(19)26)7-8-22(20)31(17)35(33,34)23-9-12-29-30(23)2/h3-9,12,15,17,27H,10-11,13-14,16H2,1-2H3,(H,28,32)
InChIKeyBDOJBEOOHHVRKK-UHFFFAOYSA-N
MW514.05 g/mol
LogP3.22
Rot. Bonds5

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

N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (PubChem CID 118167587) has the molecular formula C25H28ClN5O3S and a molecular weight of 514.05 g/mol. Its IUPAC name is N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.

Molecular Properties

Compound NameN-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
PubChem CID118167587
Molecular FormulaC25H28ClN5O3S
Molecular Weight514.05 g/mol
Exact Mass513.16
IUPAC NameN-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
SMILESCC1N(S(=O)(=O)c2ccnn2C)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCNCC2
InChIInChI=1S/C25H28ClN5O3S/c1-17-25(10-13-27-14-11-25)20-15-18(24(32)28-16-19-5-3-4-6-21(19)26)7-8-22(20)31(17)35(33,34)23-9-12-29-30(23)2/h3-9,12,15,17,27H,10-11,13-14,16H2,1-2H3,(H,28,32)
InChIKeyBDOJBEOOHHVRKK-UHFFFAOYSA-N
XLogP3.22
TPSA96.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500514.05
LogP ≤ 53.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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
US9656955, Example 49
CID 90406030
US9656955, Example 47
CID 90405519
N-{[1-(4-chlorobenzoyl)-2,3-dihydro-1H-indol-5-yl]methyl}-1-(difluoromethyl)-5-methyl-1H-pyrazole-4-sulfonamide
CID 53009042
2-chloro-N-[(3R,4S)-1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 86296490
2-chloro-N-[(3R,4S)-1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 86296679
2-chloro-N-[1-(2-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 90405515
2-chloro-N-[1-(1-methylpyrazol-3-yl)sulfonyl-4-phenylpyrrolidin-3-yl]-3-(trifluoromethyl)benzamide
CID 90406026
N-[(4-fluorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide
CID 118167726
(1S)-N-(3-chloro-4-fluorophenyl)-7-fluoro-1-[(1-methylpyrazol-3-yl)sulfonylamino]-2,3-dihydro-1H-indene-4-carboxamide
CID 142433462
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

Frequently Asked Questions

What is the IUPAC name of N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The IUPAC name of N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide (CID 118167587) is N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide.
What is the SMILES notation for N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The canonical SMILES for N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is CC1N(S(=O)(=O)c2ccnn2C)c2ccc(C(=O)NCc3ccccc3Cl)cc2C12CCNCC2.
What is the InChIKey of N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
The InChIKey is BDOJBEOOHHVRKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN5O3S/c1-17-25(10-13-27-14-11-25)20-15-18(24(32)28-16-19-5-3-4-6-21(19)26)7-8-22(20)31(17)35(33,34)23-9-12-29-30(23)2/h3-9,12,15,17,27H,10-11,13-14,16H2,1-2H3,(H,28,32).
What are the key properties of N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide?
N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide has a molecular weight of 514.05 g/mol, XLogP of 3.22, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2-chlorophenyl)methyl]-2-methyl-1-(2-methylpyrazol-3-yl)sulfonylspiro[2H-indole-3,4'-piperidine]-5-carboxamide is sourced from PubChem (CID 118167587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).