2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide

C16H24ClN3O3S — CID 9180321

IUPAC2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NN(C)C)c2)C1
InChIInChI=1S/C16H24ClN3O3S/c1-11-7-12(2)10-20(9-11)24(22,23)13-5-6-15(17)14(8-13)16(21)18-19(3)4/h5-6,8,11-12H,7,9-10H2,1-4H3,(H,18,21)/t11-,12+
InChIKeyBMDLWRDXTZEUBT-TXEJJXNPSA-N
MW373.91 g/mol
LogP2.21
Rot. Bonds4

About 2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide

2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide (PubChem CID 9180321) has the molecular formula C16H24ClN3O3S and a molecular weight of 373.91 g/mol. Its IUPAC name is 2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide.

Molecular Properties

Compound Name2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
PubChem CID9180321
Molecular FormulaC16H24ClN3O3S
Molecular Weight373.91 g/mol
Exact Mass373.12
IUPAC Name2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
SMILESC[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NN(C)C)c2)C1
InChIInChI=1S/C16H24ClN3O3S/c1-11-7-12(2)10-20(9-11)24(22,23)13-5-6-15(17)14(8-13)16(21)18-19(3)4/h5-6,8,11-12H,7,9-10H2,1-4H3,(H,18,21)/t11-,12+
InChIKeyBMDLWRDXTZEUBT-TXEJJXNPSA-N
XLogP2.21
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500373.91
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide
CID 9163818
2-chloro-N',N'-dimethyl-5-morpholin-4-ylsulfonylbenzohydrazide
CID 9163691
[2-chloro-5-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-(4-ethylpiperazin-4-ium-1-yl)methanone
CID 9441168
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzoic acid
CID 43079490
(3S,5S)-1-(4-chloro-3-methoxyphenyl)sulfonyl-3,5-dimethylpiperidine
CID 27244442
2-chloro-5-(3,4-dimethylpyrrolidin-1-yl)sulfonylbenzoic acid
CID 79188651
[2-chloro-5-(3,5-dimethylpiperidin-1-yl)sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 42919907
[2-chloro-5-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-[4-(2-pyrrolidin-1-ylethyl)piperazin-1-yl]methanone
CID 30961290
5-(3,5-dimethylpiperidin-1-yl)sulfonyl-2-methylbenzamide
CID 46406612
N-(2-chloro-4-methylphenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18225328
2-chloro-5-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[(2S)-2-(furan-2-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 40860527
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl chloride
CID 7109677

Frequently Asked Questions

What is the IUPAC name of 2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide?
The IUPAC name of 2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide (CID 9180321) is 2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide.
What is the SMILES notation for 2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide?
The canonical SMILES for 2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide is C[C@@H]1C[C@H](C)CN(S(=O)(=O)c2ccc(Cl)c(C(=O)NN(C)C)c2)C1.
What is the InChIKey of 2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide?
The InChIKey is BMDLWRDXTZEUBT-TXEJJXNPSA-N. The full InChI is InChI=1S/C16H24ClN3O3S/c1-11-7-12(2)10-20(9-11)24(22,23)13-5-6-15(17)14(8-13)16(21)18-19(3)4/h5-6,8,11-12H,7,9-10H2,1-4H3,(H,18,21)/t11-,12+.
What are the key properties of 2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide?
2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide has a molecular weight of 373.91 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-5-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N',N'-dimethylbenzohydrazide is sourced from PubChem (CID 9180321), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).