N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide

C18H18F2N2O4S — CID 87031517

IUPACN-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1c(F)cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1F
InChIInChI=1S/C18H18F2N2O4S/c1-26-17-15(19)10-13(11-16(17)20)21-18(23)12-5-4-6-14(9-12)27(24,25)22-7-2-3-8-22/h4-6,9-11H,2-3,7-8H2,1H3,(H,21,23)
InChIKeyUWSATSVHAJDWME-UHFFFAOYSA-N
MW396.42 g/mol
LogP3.01
Rot. Bonds5

About N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide

N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 87031517) has the molecular formula C18H18F2N2O4S and a molecular weight of 396.42 g/mol. Its IUPAC name is N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID87031517
Molecular FormulaC18H18F2N2O4S
Molecular Weight396.42 g/mol
Exact Mass396.10
IUPAC NameN-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCOc1c(F)cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1F
InChIInChI=1S/C18H18F2N2O4S/c1-26-17-15(19)10-13(11-16(17)20)21-18(23)12-5-4-6-14(9-12)27(24,25)22-7-2-3-8-22/h4-6,9-11H,2-3,7-8H2,1H3,(H,21,23)
InChIKeyUWSATSVHAJDWME-UHFFFAOYSA-N
XLogP3.01
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.42
LogP ≤ 53.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-(3-fluoro-4-methylphenyl)benzamide
CID 9119993
N-(3,4-dimethoxyphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2682841
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
3-(4-acetylpiperazin-1-yl)sulfonyl-N-(3,4,5-trimethoxyphenyl)benzamide
CID 26687870
3-(azepan-1-ylsulfonyl)-N-(3-methylsulfonylphenyl)benzamide
CID 26722877
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
3-[(3-piperidin-1-ylsulfonylbenzoyl)amino]benzoic acid
CID 3242230
propan-2-yl 4-[(3-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 7733570
N-[4-(methylsulfamoyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19257416
3-piperidin-1-ylsulfonyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 66872671
N-(2-fluoro-4-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 26522940
3-(azepan-1-ylsulfonyl)-N-(2,5-difluorophenyl)benzamide
CID 2711406

Frequently Asked Questions

What is the IUPAC name of N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 87031517) is N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide is COc1c(F)cc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1F.
What is the InChIKey of N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is UWSATSVHAJDWME-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18F2N2O4S/c1-26-17-15(19)10-13(11-16(17)20)21-18(23)12-5-4-6-14(9-12)27(24,25)22-7-2-3-8-22/h4-6,9-11H,2-3,7-8H2,1H3,(H,21,23).
What are the key properties of N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 396.42 g/mol, XLogP of 3.01, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3,5-difluoro-4-methoxyphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 87031517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).