N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide

C21H25ClFN3O3S — CID 167076556

IUPACN'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCNC3)c2)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-14-5-4-7-16(9-14)17-10-18(20(23)19(22)11-17)21(27)25-26-30(28,29)13-15-6-2-3-8-24-12-15/h4-5,7,9-11,15,24,26H,2-3,6,8,12-13H2,1H3,(H,25,27)
InChIKeyZNDDJNVRLRIQQU-UHFFFAOYSA-N
MW453.97 g/mol
LogP3.41
Rot. Bonds6

About N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide

N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide (PubChem CID 167076556) has the molecular formula C21H25ClFN3O3S and a molecular weight of 453.97 g/mol. Its IUPAC name is N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide.

Molecular Properties

Compound NameN'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
PubChem CID167076556
Molecular FormulaC21H25ClFN3O3S
Molecular Weight453.97 g/mol
Exact Mass453.13
IUPAC NameN'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
SMILESCc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCNC3)c2)c1
InChIInChI=1S/C21H25ClFN3O3S/c1-14-5-4-7-16(9-14)17-10-18(20(23)19(22)11-17)21(27)25-26-30(28,29)13-15-6-2-3-8-24-12-15/h4-5,7,9-11,15,24,26H,2-3,6,8,12-13H2,1H3,(H,25,27)
InChIKeyZNDDJNVRLRIQQU-UHFFFAOYSA-N
XLogP3.41
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.97
LogP ≤ 53.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-chloro-N'-[(1,4-dimethylpiperazin-2-yl)methylsulfonyl]-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076488
3-chloro-2-fluoro-N'-[(4-methylmorpholin-2-yl)methylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076629
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-(piperazin-2-ylmethylsulfonyl)benzohydrazide
CID 167076631
Tert-butyl 3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoylmethyl]azetidine-1-carboxylate
CID 167076712
3-chloro-2-fluoro-5-(3-methylphenyl)-N'-[(4-methylpiperazin-2-yl)methylsulfonyl]benzohydrazide
CID 167076714
tert-butyl N-[3-[[[3-chloro-2-fluoro-5-(3-methylphenyl)benzoyl]amino]sulfamoyl]cyclopentyl]carbamate
CID 167076746
3-chloro-2-fluoro-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 134581053
2-fluoro-3-methyl-5-phenyl-N'-(piperidin-3-ylmethylsulfonyl)benzohydrazide
CID 134581179
2-fluoro-3-methyl-5-(3-methylphenyl)-N'-(pyrrolidin-3-ylmethylsulfonyl)benzohydrazide
CID 167076279
N'-[3-[benzyl(methyl)amino]propylsulfonyl]-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide
CID 167076280
2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076281
3-chloro-2-fluoro-N'-[3-(methylamino)propylsulfonyl]-5-(3-methylphenyl)benzohydrazide
CID 167076283

Frequently Asked Questions

What is the IUPAC name of N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The IUPAC name of N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide (CID 167076556) is N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide.
What is the SMILES notation for N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The canonical SMILES for N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide is Cc1cccc(-c2cc(Cl)c(F)c(C(=O)NNS(=O)(=O)CC3CCCCNC3)c2)c1.
What is the InChIKey of N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide?
The InChIKey is ZNDDJNVRLRIQQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25ClFN3O3S/c1-14-5-4-7-16(9-14)17-10-18(20(23)19(22)11-17)21(27)25-26-30(28,29)13-15-6-2-3-8-24-12-15/h4-5,7,9-11,15,24,26H,2-3,6,8,12-13H2,1H3,(H,25,27).
What are the key properties of N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide?
N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide has a molecular weight of 453.97 g/mol, XLogP of 3.41, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N'-(azepan-3-ylmethylsulfonyl)-3-chloro-2-fluoro-5-(3-methylphenyl)benzohydrazide is sourced from PubChem (CID 167076556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).