1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide

C22H29ClN4O2S — CID 142701886

IUPAC1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
SMILESC=C(c1n[nH]c2c1CCCCC2Cc1cccc(Cl)c1)S(=O)(=O)NN1CCCCC1
InChIInChI=1S/C22H29ClN4O2S/c1-16(30(28,29)26-27-12-5-2-6-13-27)21-20-11-4-3-9-18(22(20)25-24-21)14-17-8-7-10-19(23)15-17/h7-8,10,15,18,26H,1-6,9,11-14H2,(H,24,25)
InChIKeySIKUZZCNYKRAOT-UHFFFAOYSA-N
MW449.02 g/mol
LogP4.41
Rot. Bonds6

About 1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide

1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide (PubChem CID 142701886) has the molecular formula C22H29ClN4O2S and a molecular weight of 449.02 g/mol. Its IUPAC name is 1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide.

Molecular Properties

Compound Name1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
PubChem CID142701886
Molecular FormulaC22H29ClN4O2S
Molecular Weight449.02 g/mol
Exact Mass448.17
IUPAC Name1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide
SMILESC=C(c1n[nH]c2c1CCCCC2Cc1cccc(Cl)c1)S(=O)(=O)NN1CCCCC1
InChIInChI=1S/C22H29ClN4O2S/c1-16(30(28,29)26-27-12-5-2-6-13-27)21-20-11-4-3-9-18(22(20)25-24-21)14-17-8-7-10-19(23)15-17/h7-8,10,15,18,26H,1-6,9,11-14H2,(H,24,25)
InChIKeySIKUZZCNYKRAOT-UHFFFAOYSA-N
XLogP4.41
TPSA78.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

8-[(3-chlorophenyl)methyl]-N-[(1R)-2-hydroxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 58882537
(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-1-cyclohexa-2,4-dien-1-yl-2-hydroxyethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 70827672
(8S)-8-[(3-chlorophenyl)methyl]-N-[(1S)-2-methoxy-1-phenylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 59687155
(8R)-8-[(3-chlorophenyl)methyl]-N-[(1S)-1-cyclohexa-2,4-dien-1-ylethyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide
CID 71121642
(9S)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9R)-9-[(3-chlorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide;(9S)-9-[(3-chlorophenyl)methyl]-N-[(1R)-2-methoxy-1-phenylethyl]-4,5,6,7,8,9-hexahydro-1H-cycloocta[d]pyrazole-3-carboxamide
CID 161061227
[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl] N-[(2S)-1-hydroxy-3-phenylpropan-2-yl]carbamate
CID 66647509
N-[(1S)-2-chloro-1-phenylethyl]-1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide;8-[(3-chlorophenyl)methyl]-N-[(2R)-1-hydroxy-3-phenylpropan-2-yl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazole-3-carboxamide;1-(2,4-difluorophenyl)-8-[(3-fluorophenyl)methyl]-N-[(1S)-2-hydroxy-1-phenylethyl]-5,6,7,8-tetrahydro-4H-cyclohepta[d]pyrazole-3-carboxamide
CID 158611893
1-[(3-chlorophenyl)methylsulfonyl]piperidine-2-carboxylic acid
CID 122070195
3-[(3-chlorophenyl)methyl]-1-cyclohexylpyrrolidin-2-one
CID 11637879
2-(3-chlorophenyl)-1-[3-(piperidine-1-carbonyl)-1,4,6,7-tetrahydropyrazolo[4,3-c]pyridin-5-yl]ethanone
CID 46076284
(3S)-3-[(3-chlorophenyl)methyl]piperidin-2-one
CID 124592994
N-[(3-chlorophenyl)methylsulfonyl]-1-(4-cyclohexylbenzoyl)-2-methylazetidine-2-carboxamide
CID 46942992

Frequently Asked Questions

What is the IUPAC name of 1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?
The IUPAC name of 1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide (CID 142701886) is 1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide.
What is the SMILES notation for 1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?
The canonical SMILES for 1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide is C=C(c1n[nH]c2c1CCCCC2Cc1cccc(Cl)c1)S(=O)(=O)NN1CCCCC1.
What is the InChIKey of 1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?
The InChIKey is SIKUZZCNYKRAOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN4O2S/c1-16(30(28,29)26-27-12-5-2-6-13-27)21-20-11-4-3-9-18(22(20)25-24-21)14-17-8-7-10-19(23)15-17/h7-8,10,15,18,26H,1-6,9,11-14H2,(H,24,25).
What are the key properties of 1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide?
1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide has a molecular weight of 449.02 g/mol, XLogP of 4.41, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[8-[(3-chlorophenyl)methyl]-1,4,5,6,7,8-hexahydrocyclohepta[d]pyrazol-3-yl]-N-piperidin-1-ylethenesulfonamide is sourced from PubChem (CID 142701886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).