N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

C23H27FN4O3S — CID 55779819

IUPACN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C23H27FN4O3S/c1-26(2)13-14-27(17-19-7-5-18(16-25)6-8-19)23(29)20-9-10-21(24)22(15-20)32(30,31)28-11-3-4-12-28/h5-10,15H,3-4,11-14,17H2,1-2H3
InChIKeyZEANCGNGFSMJLW-UHFFFAOYSA-N
MW458.56 g/mol
LogP2.69
Rot. Bonds8

About N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide

N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 55779819) has the molecular formula C23H27FN4O3S and a molecular weight of 458.56 g/mol. Its IUPAC name is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID55779819
Molecular FormulaC23H27FN4O3S
Molecular Weight458.56 g/mol
Exact Mass458.18
IUPAC NameN-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1
InChIInChI=1S/C23H27FN4O3S/c1-26(2)13-14-27(17-19-7-5-18(16-25)6-8-19)23(29)20-9-10-21(24)22(15-20)32(30,31)28-11-3-4-12-28/h5-10,15H,3-4,11-14,17H2,1-2H3
InChIKeyZEANCGNGFSMJLW-UHFFFAOYSA-N
XLogP2.69
TPSA84.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.56
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclohexylmethyl)-N-[2-(dimethylamino)ethyl]-4-fluoro-3-piperidin-1-ylsulfonylbenzamide
CID 60585979
N-[(4-cyanophenyl)methyl]-4-methoxy-3-pyrrolidin-1-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55769720
N-[(4-ethylphenyl)methyl]-4-fluoro-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 34890345
4-fluoro-N-methyl-N-[(4-methylsulfanylphenyl)methyl]-3-piperidin-1-ylsulfonylbenzamide
CID 26619396
N-[(4-cyanophenyl)methyl]-4-methyl-3-morpholin-4-ylsulfonyl-N-(2,2,2-trifluoroethyl)benzamide
CID 55993802
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-3-iodobenzamide
CID 55717328
3,5-dichloro-N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-methoxybenzamide
CID 55717517
4-fluoro-N-[2-(4-fluorophenoxy)ethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 26994062
N-[2-(dimethylamino)ethyl]-3-(3,3-dimethylpiperidin-1-yl)sulfonyl-N-[(4-fluorophenyl)methyl]benzamide
CID 54209162
4-chloro-N,N-diethyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 25247053
methyl 4-[2-[(4-fluoro-3-pyrrolidin-1-ylsulfonylbenzoyl)amino]ethyl]benzoate
CID 37028211
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-6-pyrrol-1-ylpyridine-3-carboxamide
CID 167942565

Frequently Asked Questions

What is the IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide (CID 55779819) is N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is CN(C)CCN(Cc1ccc(C#N)cc1)C(=O)c1ccc(F)c(S(=O)(=O)N2CCCC2)c1.
What is the InChIKey of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is ZEANCGNGFSMJLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27FN4O3S/c1-26(2)13-14-27(17-19-7-5-18(16-25)6-8-19)23(29)20-9-10-21(24)22(15-20)32(30,31)28-11-3-4-12-28/h5-10,15H,3-4,11-14,17H2,1-2H3.
What are the key properties of N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide?
N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 458.56 g/mol, XLogP of 2.69, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(4-cyanophenyl)methyl]-N-[2-(dimethylamino)ethyl]-4-fluoro-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 55779819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).