3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide

C24H31N3O3S — CID 56559304

IUPAC3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)cc2)C1
InChIInChI=1S/C24H31N3O3S/c1-19-13-16-26(18-19)22-11-9-21(10-12-22)25-24(28)20-7-6-8-23(17-20)31(29,30)27-14-4-2-3-5-15-27/h6-12,17,19H,2-5,13-16,18H2,1H3,(H,25,28)
InChIKeyBXZGBONNXXBACV-UHFFFAOYSA-N
MW441.60 g/mol
LogP4.35
Rot. Bonds5

About 3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide

3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide (PubChem CID 56559304) has the molecular formula C24H31N3O3S and a molecular weight of 441.60 g/mol. Its IUPAC name is 3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide.

Molecular Properties

Compound Name3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
PubChem CID56559304
Molecular FormulaC24H31N3O3S
Molecular Weight441.60 g/mol
Exact Mass441.21
IUPAC Name3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
SMILESCC1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)cc2)C1
InChIInChI=1S/C24H31N3O3S/c1-19-13-16-26(18-19)22-11-9-21(10-12-22)25-24(28)20-7-6-8-23(17-20)31(29,30)27-14-4-2-3-5-15-27/h6-12,17,19H,2-5,13-16,18H2,1H3,(H,25,28)
InChIKeyBXZGBONNXXBACV-UHFFFAOYSA-N
XLogP4.35
TPSA69.72 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500441.60
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}

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Related Compounds

3-(2-methylpiperidin-1-yl)sulfonyl-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56556170
N-[4-[(3-methylpiperidin-1-yl)methyl]phenyl]-3-piperidin-1-ylsulfonylbenzamide
CID 55715197
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9033710
2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-piperidin-1-ylsulfonylbenzamide
CID 46387444
3-(azepan-1-ylsulfonyl)-N-(4-carbamoylphenyl)benzamide
CID 4851259
N-(4-bromophenyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 1250095
3-(azepan-1-ylsulfonyl)-N-[4-(dimethylcarbamoyl)phenyl]benzamide
CID 4793590
N-[4-(methylsulfamoyl)phenyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 19257416
2-chloro-N-[4-(4-methylpiperidin-1-yl)phenyl]-5-pyrrolidin-1-ylsulfonylbenzamide
CID 55389012
N-(3-acetylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 2711494
3-piperidin-1-ylsulfonyl-N-(4-propan-2-yloxyphenyl)benzamide
CID 66872671
3-(methylsulfamoyl)-N-(4-piperidin-1-ylsulfonylphenyl)benzamide
CID 100619897

Frequently Asked Questions

What is the IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide?
The IUPAC name of 3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide (CID 56559304) is 3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide.
What is the SMILES notation for 3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide?
The canonical SMILES for 3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide is CC1CCN(c2ccc(NC(=O)c3cccc(S(=O)(=O)N4CCCCCC4)c3)cc2)C1.
What is the InChIKey of 3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide?
The InChIKey is BXZGBONNXXBACV-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H31N3O3S/c1-19-13-16-26(18-19)22-11-9-21(10-12-22)25-24(28)20-7-6-8-23(17-20)31(29,30)27-14-4-2-3-5-15-27/h6-12,17,19H,2-5,13-16,18H2,1H3,(H,25,28).
What are the key properties of 3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide?
3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide has a molecular weight of 441.60 g/mol, XLogP of 4.35, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide is sourced from PubChem (CID 56559304), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).