N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide

C21H27N3O3S — CID 56555972

IUPACN-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)NC(C)C)cc3)cc2)C1
InChIInChI=1S/C21H27N3O3S/c1-15(2)23-28(26,27)20-10-4-17(5-11-20)21(25)22-18-6-8-19(9-7-18)24-13-12-16(3)14-24/h4-11,15-16,23H,12-14H2,1-3H3,(H,22,25)
InChIKeyQITQBEBCDAMXSW-UHFFFAOYSA-N
MW401.53 g/mol
LogP3.47
Rot. Bonds6

About N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide

N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide (PubChem CID 56555972) has the molecular formula C21H27N3O3S and a molecular weight of 401.53 g/mol. Its IUPAC name is N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide.

Molecular Properties

Compound NameN-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide
PubChem CID56555972
Molecular FormulaC21H27N3O3S
Molecular Weight401.53 g/mol
Exact Mass401.18
IUPAC NameN-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide
SMILESCC1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)NC(C)C)cc3)cc2)C1
InChIInChI=1S/C21H27N3O3S/c1-15(2)23-28(26,27)20-10-4-17(5-11-20)21(25)22-18-6-8-19(9-7-18)24-13-12-16(3)14-24/h4-11,15-16,23H,12-14H2,1-3H3,(H,22,25)
InChIKeyQITQBEBCDAMXSW-UHFFFAOYSA-N
XLogP3.47
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500401.53
LogP ≤ 53.47
H-Bond Donors ≤ 52
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

4-[(4-methylphenyl)sulfamoyl]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56557769
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-propan-2-ylsulfanylbenzamide
CID 56555924
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9033710
4-methyl-2-[(4-methylphenyl)sulfonylamino]-N-[4-(3-methylpyrrolidin-1-yl)phenyl]pentanamide
CID 56557800
4-[(3R)-3-hydroxypyrrolidin-1-yl]-N-propan-2-ylbenzenesulfonamide
CID 104892759
N-(4-acetamidophenyl)-4-(propan-2-ylsulfamoyl)benzamide
CID 27648936
4-ethoxy-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559078
4-chloro-N-[4-(propan-2-ylsulfamoyl)phenyl]benzamide
CID 4924513
3-(azepan-1-ylsulfonyl)-N-[4-(3-methylpyrrolidin-1-yl)phenyl]benzamide
CID 56559304
4-(3-aminopyrrolidin-1-yl)-N-propan-2-ylbenzenesulfonamide
CID 62067887
4-fluoro-N-[3-methyl-1-[4-(3-methylpyrrolidin-1-yl)anilino]-1-oxobutan-2-yl]benzamide
CID 56559076

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide?
The IUPAC name of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide (CID 56555972) is N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide.
What is the SMILES notation for N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide?
The canonical SMILES for N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide is CC1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)NC(C)C)cc3)cc2)C1.
What is the InChIKey of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide?
The InChIKey is QITQBEBCDAMXSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27N3O3S/c1-15(2)23-28(26,27)20-10-4-17(5-11-20)21(25)22-18-6-8-19(9-7-18)24-13-12-16(3)14-24/h4-11,15-16,23H,12-14H2,1-3H3,(H,22,25).
What are the key properties of N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide?
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide has a molecular weight of 401.53 g/mol, XLogP of 3.47, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide is sourced from PubChem (CID 56555972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).