N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide

C26H27N3O4S — CID 67147935

IUPACN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide
SMILESCC(=O)N(C)C1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)C1
InChIInChI=1S/C26H27N3O4S/c1-19(30)28(2)23-16-17-29(18-23)22-12-10-21(11-13-22)27-26(31)20-8-14-25(15-9-20)34(32,33)24-6-4-3-5-7-24/h3-15,23H,16-18H2,1-2H3,(H,27,31)
InChIKeyKUJHJTWGOXTAJD-UHFFFAOYSA-N
MW477.59 g/mol
LogP3.83
Rot. Bonds6

About N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide

N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide (PubChem CID 67147935) has the molecular formula C26H27N3O4S and a molecular weight of 477.59 g/mol. Its IUPAC name is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide.

Molecular Properties

Compound NameN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide
PubChem CID67147935
Molecular FormulaC26H27N3O4S
Molecular Weight477.59 g/mol
Exact Mass477.17
IUPAC NameN-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide
SMILESCC(=O)N(C)C1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)C1
InChIInChI=1S/C26H27N3O4S/c1-19(30)28(2)23-16-17-29(18-23)22-12-10-21(11-13-22)27-26(31)20-8-14-25(15-9-20)34(32,33)24-6-4-3-5-7-24/h3-15,23H,16-18H2,1-2H3,(H,27,31)
InChIKeyKUJHJTWGOXTAJD-UHFFFAOYSA-N
XLogP3.83
TPSA86.79 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500477.59
LogP ≤ 53.83
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

4-benzamido-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867650
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-3-ethyl-4-phenylbenzamide
CID 58866504
4-(cyclopropanecarbonylamino)-N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]benzamide
CID 58867523
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-but-3-enoxybenzamide
CID 58867337
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-cyclohex-2-en-1-yloxybenzamide
CID 58867223
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(phenylcarbamoylamino)benzamide
CID 56556326
N-[4-[3-(dimethylamino)pyrrolidin-1-yl]phenyl]-4-[(2-methylcyclopropanecarbonyl)amino]benzamide
CID 58866547
N-[4-(3-methoxypyrrolidin-1-yl)phenyl]benzamide
CID 71809538
N-[4-[3-[[2-(dimethylamino)acetyl]-methylamino]pyrrolidin-1-yl]phenyl]-4-(4-methylphenyl)benzamide;molecular hydrogen
CID 157427335
N-[4-(4-methylpiperidin-1-yl)phenyl]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9033710
N-[4-(3-methylpyrrolidin-1-yl)phenyl]-4-(propan-2-ylsulfamoyl)benzamide
CID 56555972
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-5-phenylmethoxy-1H-indole-2-carboxamide
CID 58867393

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide?
The IUPAC name of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide (CID 67147935) is N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide.
What is the SMILES notation for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide?
The canonical SMILES for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide is CC(=O)N(C)C1CCN(c2ccc(NC(=O)c3ccc(S(=O)(=O)c4ccccc4)cc3)cc2)C1.
What is the InChIKey of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide?
The InChIKey is KUJHJTWGOXTAJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H27N3O4S/c1-19(30)28(2)23-16-17-29(18-23)22-12-10-21(11-13-22)27-26(31)20-8-14-25(15-9-20)34(32,33)24-6-4-3-5-7-24/h3-15,23H,16-18H2,1-2H3,(H,27,31).
What are the key properties of N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide?
N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide has a molecular weight of 477.59 g/mol, XLogP of 3.83, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-[acetyl(methyl)amino]pyrrolidin-1-yl]phenyl]-4-(benzenesulfonyl)benzamide is sourced from PubChem (CID 67147935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).