N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide

C21H26N2O3S — CID 17226901

IUPACN-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCC(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H26N2O3S/c1-3-16(2)17-9-11-19(12-10-17)22-21(24)18-7-6-8-20(15-18)27(25,26)23-13-4-5-14-23/h6-12,15-16H,3-5,13-14H2,1-2H3,(H,22,24)
InChIKeyHBJVJTOQICSIOG-UHFFFAOYSA-N
MW386.52 g/mol
LogP4.24
Rot. Bonds6

About N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide

N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 17226901) has the molecular formula C21H26N2O3S and a molecular weight of 386.52 g/mol. Its IUPAC name is N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID17226901
Molecular FormulaC21H26N2O3S
Molecular Weight386.52 g/mol
Exact Mass386.17
IUPAC NameN-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
SMILESCCC(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1
InChIInChI=1S/C21H26N2O3S/c1-3-16(2)17-9-11-19(12-10-17)22-21(24)18-7-6-8-20(15-18)27(25,26)23-13-4-5-14-23/h6-12,15-16H,3-5,13-14H2,1-2H3,(H,22,24)
InChIKeyHBJVJTOQICSIOG-UHFFFAOYSA-N
XLogP4.24
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500386.52
LogP ≤ 54.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

N-[4-[(2R)-butan-2-yl]phenyl]-4-piperidin-1-ylsulfonylbenzamide
CID 7935734
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-[4-[(2R)-butan-2-yl]phenyl]-4-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 7935740
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
3-butan-2-yloxy-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 17149736
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
3-(methylsulfamoyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 100619897
3-(azepan-1-ylsulfonyl)-N-(4-carbamoylphenyl)benzamide
CID 4851259
3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 4793590
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494

Frequently Asked Questions

What is the IUPAC name of N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide (CID 17226901) is N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide is CCC(C)c1ccc(NC(=O)c2cccc(S(=O)(=O)N3CCCC3)c2)cc1.
What is the InChIKey of N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is HBJVJTOQICSIOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H26N2O3S/c1-3-16(2)17-9-11-19(12-10-17)22-21(24)18-7-6-8-20(15-18)27(25,26)23-13-4-5-14-23/h6-12,15-16H,3-5,13-14H2,1-2H3,(H,22,24).
What are the key properties of N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide?
N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 386.52 g/mol, XLogP of 4.24, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-butan-2-ylphenyl)-3-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 17226901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).