N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide

C21H28FN3O3S — CID 55370304

IUPACN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)(C)CN(C)C)cc2)ccc1F
InChIInChI=1S/C21H28FN3O3S/c1-15-12-18(10-11-19(15)22)29(27,28)24-17-8-6-16(7-9-17)20(26)23-13-21(2,3)14-25(4)5/h6-12,24H,13-14H2,1-5H3,(H,23,26)
InChIKeyOJNXUORHIUYRHQ-UHFFFAOYSA-N
MW421.54 g/mol
LogP3.25
Rot. Bonds8

About N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide

N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide (PubChem CID 55370304) has the molecular formula C21H28FN3O3S and a molecular weight of 421.54 g/mol. Its IUPAC name is N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide.

Molecular Properties

Compound NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
PubChem CID55370304
Molecular FormulaC21H28FN3O3S
Molecular Weight421.54 g/mol
Exact Mass421.18
IUPAC NameN-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
SMILESCc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)(C)CN(C)C)cc2)ccc1F
InChIInChI=1S/C21H28FN3O3S/c1-15-12-18(10-11-19(15)22)29(27,28)24-17-8-6-16(7-9-17)20(26)23-13-21(2,3)14-25(4)5/h6-12,24H,13-14H2,1-5H3,(H,23,26)
InChIKeyOJNXUORHIUYRHQ-UHFFFAOYSA-N
XLogP3.25
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.54
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

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
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-[2-(methylamino)propyl]benzamide
CID 120833202
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(4-fluorophenyl)benzamide
CID 42053342
N-(3-amino-2-methylpropyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide;hydrochloride
CID 119995158
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(4-hydroxyphenyl)benzamide
CID 112771839
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)benzamide
CID 4658013
N-[(2R)-2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
CID 25335428
N-[2-(dimethylamino)-2-(4-methoxyphenyl)ethyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
CID 24544277
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(pyrrolidin-2-ylmethyl)benzamide
CID 119511031
4-[(4-fluoro-3-methylphenyl)sulfonylamino]-N-(pyridin-3-ylmethyl)benzamide
CID 24980410
N-(1-adamantyl)-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide
CID 24539662

Frequently Asked Questions

What is the IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide?
The IUPAC name of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide (CID 55370304) is N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide.
What is the SMILES notation for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide?
The canonical SMILES for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide is Cc1cc(S(=O)(=O)Nc2ccc(C(=O)NCC(C)(C)CN(C)C)cc2)ccc1F.
What is the InChIKey of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide?
The InChIKey is OJNXUORHIUYRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H28FN3O3S/c1-15-12-18(10-11-19(15)22)29(27,28)24-17-8-6-16(7-9-17)20(26)23-13-21(2,3)14-25(4)5/h6-12,24H,13-14H2,1-5H3,(H,23,26).
What are the key properties of N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide?
N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide has a molecular weight of 421.54 g/mol, XLogP of 3.25, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(dimethylamino)-2,2-dimethylpropyl]-4-[(4-fluoro-3-methylphenyl)sulfonylamino]benzamide is sourced from PubChem (CID 55370304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).