1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide

C17H22ClN3O4S — CID 1444978

IUPAC1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(C(=O)NNC(=O)C2CC2)CC1
InChIInChI=1S/C17H22ClN3O4S/c1-11-14(18)3-2-4-15(11)26(24,25)21-9-7-13(8-10-21)17(23)20-19-16(22)12-5-6-12/h2-4,12-13H,5-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyCQXGQZFYHUQHNI-UHFFFAOYSA-N
MW399.90 g/mol
LogP1.61
Rot. Bonds4

About 1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide

1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide (PubChem CID 1444978) has the molecular formula C17H22ClN3O4S and a molecular weight of 399.90 g/mol. Its IUPAC name is 1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide.

Molecular Properties

Compound Name1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
PubChem CID1444978
Molecular FormulaC17H22ClN3O4S
Molecular Weight399.90 g/mol
Exact Mass399.10
IUPAC Name1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide
SMILESCc1c(Cl)cccc1S(=O)(=O)N1CCC(C(=O)NNC(=O)C2CC2)CC1
InChIInChI=1S/C17H22ClN3O4S/c1-11-14(18)3-2-4-15(11)26(24,25)21-9-7-13(8-10-21)17(23)20-19-16(22)12-5-6-12/h2-4,12-13H,5-10H2,1H3,(H,19,22)(H,20,23)
InChIKeyCQXGQZFYHUQHNI-UHFFFAOYSA-N
XLogP1.61
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.90
LogP ≤ 51.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide?
The IUPAC name of 1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide (CID 1444978) is 1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide.
What is the SMILES notation for 1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide?
The canonical SMILES for 1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide is Cc1c(Cl)cccc1S(=O)(=O)N1CCC(C(=O)NNC(=O)C2CC2)CC1.
What is the InChIKey of 1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide?
The InChIKey is CQXGQZFYHUQHNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22ClN3O4S/c1-11-14(18)3-2-4-15(11)26(24,25)21-9-7-13(8-10-21)17(23)20-19-16(22)12-5-6-12/h2-4,12-13H,5-10H2,1H3,(H,19,22)(H,20,23).
What are the key properties of 1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide?
1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide has a molecular weight of 399.90 g/mol, XLogP of 1.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-methylphenyl)sulfonyl-N'-(cyclopropanecarbonyl)piperidine-4-carbohydrazide is sourced from PubChem (CID 1444978), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).