N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride

C18H23ClFN3O3S — CID 119995158

IUPACN-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride
SMILESCc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)CN)cc2)ccc1F.Cl
InChIInChI=1S/C18H22FN3O3S.ClH/c1-12(10-20)11-21-18(23)14-3-5-15(6-4-14)22-26(24,25)16-7-8-17(19)13(2)9-16;/h3-9,12,22H,10-11,20H2,1-2H3,(H,21,23);1H
InChIKeyBMGPMDMSZFMNHT-UHFFFAOYSA-N
MW415.92 g/mol
LogP2.68
Rot. Bonds7

About N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride

N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride (PubChem CID 119995158) has the molecular formula C18H23ClFN3O3S and a molecular weight of 415.92 g/mol. Its IUPAC name is N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride.

Molecular Properties

Compound NameN-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride
PubChem CID119995158
Molecular FormulaC18H23ClFN3O3S
Molecular Weight415.92 g/mol
Exact Mass415.11
IUPAC NameN-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride
SMILESCc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)CN)cc2)ccc1F.Cl
InChIInChI=1S/C18H22FN3O3S.ClH/c1-12(10-20)11-21-18(23)14-3-5-15(6-4-14)22-26(24,25)16-7-8-17(19)13(2)9-16;/h3-9,12,22H,10-11,20H2,1-2H3,(H,21,23);1H
InChIKeyBMGPMDMSZFMNHT-UHFFFAOYSA-N
XLogP2.68
TPSA101.29 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.92
LogP ≤ 52.68
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(methylamino)propyl]benzamide
CID 120833202
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(2,2,2-trifluoroethyl)benzamide
CID 37064256
N-[2-(dimethylamino)-2-phenylethyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
CID 24818233
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
CID 24544277
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
CID 25335428
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 42053342
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(4-hydroxyphenyl)benzamide
CID 112771839
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
CID 55370304
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4658013
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119511031
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(1-pyridin-4-ylethyl)benzamide
CID 46512688
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 24980410

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride?
The IUPAC name of N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride (CID 119995158) is N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride.
What is the SMILES notation for N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride?
The canonical SMILES for N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride is Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)CN)cc2)ccc1F.Cl.
What is the InChIKey of N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride?
The InChIKey is BMGPMDMSZFMNHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22FN3O3S.ClH/c1-12(10-20)11-21-18(23)14-3-5-15(6-4-14)22-26(24,25)16-7-8-17(19)13(2)9-16;/h3-9,12,22H,10-11,20H2,1-2H3,(H,21,23);1H.
What are the key properties of N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride?
N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride has a molecular weight of 415.92 g/mol, XLogP of 2.68, 7 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride is sourced from PubChem (CID 119995158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).