N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

C27H32N4O3S — CID 60536402

IUPACN-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCN(Cc1ccccc1)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1
InChIInChI=1S/C27H32N4O3S/c1-29(2)35(33,34)24-15-16-26(31-17-7-8-18-31)25(19-24)27(32)28-22-11-13-23(14-12-22)30(3)20-21-9-5-4-6-10-21/h4-6,9-16,19H,7-8,17-18,20H2,1-3H3,(H,28,32)
InChIKeyCAODIPMNAGLWAK-UHFFFAOYSA-N
MW492.65 g/mol
LogP4.43
Rot. Bonds8

About N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide

N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (PubChem CID 60536402) has the molecular formula C27H32N4O3S and a molecular weight of 492.65 g/mol. Its IUPAC name is N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.

Molecular Properties

Compound NameN-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
PubChem CID60536402
Molecular FormulaC27H32N4O3S
Molecular Weight492.65 g/mol
Exact Mass492.22
IUPAC NameN-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide
SMILESCN(Cc1ccccc1)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1
InChIInChI=1S/C27H32N4O3S/c1-29(2)35(33,34)24-15-16-26(31-17-7-8-18-31)25(19-24)27(32)28-22-11-13-23(14-12-22)30(3)20-21-9-5-4-6-10-21/h4-6,9-16,19H,7-8,17-18,20H2,1-3H3,(H,28,32)
InChIKeyCAODIPMNAGLWAK-UHFFFAOYSA-N
XLogP4.43
TPSA72.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.65
LogP ≤ 54.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-benzyl-5-(dimethylsulfamoyl)-N-methyl-2-pyrrolidin-1-ylbenzamide
CID 29200489
5-(dimethylsulfamoyl)-2-piperidin-1-yl-N-[3-(piperidin-1-ylmethyl)phenyl]benzamide
CID 55673941
5-(dimethylsulfamoyl)-2-piperidin-1-yl-N-pyridin-4-ylbenzamide
CID 51251633
5-(dimethylsulfamoyl)-N-[4-(propan-2-ylcarbamoyl)phenyl]-2-pyrrolidin-1-ylbenzamide
CID 55887664
5-(dimethylsulfamoyl)-N-[4-(2,6-dioxopiperidin-1-yl)phenyl]-2-pyrrolidin-1-ylbenzamide
CID 55962545
5-(dimethylsulfamoyl)-2-pyrrolidin-1-yl-N-[4-(trifluoromethoxy)phenyl]benzamide
CID 26289008
N-benzyl-5-(dimethylsulfamoyl)-N-ethyl-2-piperidin-1-ylbenzamide
CID 16560694
5-(dimethylsulfamoyl)-N-[4-[(2-methylpiperidin-1-yl)methyl]phenyl]-2-piperidin-1-ylbenzamide
CID 55812160
5-(dimethylsulfamoyl)-N-(1-ethyl-6-oxo-3-pyridinyl)-2-piperidin-1-ylbenzamide
CID 55812100
5-(dimethylsulfamoyl)-N-[4-[(1-methylimidazol-2-yl)methoxy]phenyl]-2-pyrrolidin-1-ylbenzamide
CID 55882250
5-(dimethylsulfamoyl)-N-[4-(1-methylimidazole-2-carbonyl)phenyl]-2-piperidin-1-ylbenzamide
CID 22108957
5-(dimethylsulfamoyl)-N-propan-2-yl-2-pyrrolidin-1-ylbenzamide
CID 29198666

Frequently Asked Questions

What is the IUPAC name of N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The IUPAC name of N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide (CID 60536402) is N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide.
What is the SMILES notation for N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The canonical SMILES for N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is CN(Cc1ccccc1)c1ccc(NC(=O)c2cc(S(=O)(=O)N(C)C)ccc2N2CCCC2)cc1.
What is the InChIKey of N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
The InChIKey is CAODIPMNAGLWAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H32N4O3S/c1-29(2)35(33,34)24-15-16-26(31-17-7-8-18-31)25(19-24)27(32)28-22-11-13-23(14-12-22)30(3)20-21-9-5-4-6-10-21/h4-6,9-16,19H,7-8,17-18,20H2,1-3H3,(H,28,32).
What are the key properties of N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide?
N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide has a molecular weight of 492.65 g/mol, XLogP of 4.43, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[benzyl(methyl)amino]phenyl]-5-(dimethylsulfamoyl)-2-pyrrolidin-1-ylbenzamide is sourced from PubChem (CID 60536402), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).