N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide

C19H21N3O5S2 — CID 51957722

IUPACN-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
SMILESCN1CCCC1=NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C19H21N3O5S2/c1-22-12-4-7-18(22)21-29(26,27)17-6-3-5-15(13-17)20-19(23)14-8-10-16(11-9-14)28(2,24)25/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,20,23)
InChIKeyDNOWCBKZXYGVQD-UHFFFAOYSA-N
MW435.53 g/mol
LogP2.16
Rot. Bonds5

About N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide

N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide (PubChem CID 51957722) has the molecular formula C19H21N3O5S2 and a molecular weight of 435.53 g/mol. Its IUPAC name is N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
PubChem CID51957722
Molecular FormulaC19H21N3O5S2
Molecular Weight435.53 g/mol
Exact Mass435.09
IUPAC NameN-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide
SMILESCN1CCCC1=NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1
InChIInChI=1S/C19H21N3O5S2/c1-22-12-4-7-18(22)21-29(26,27)17-6-3-5-15(13-17)20-19(23)14-8-10-16(11-9-14)28(2,24)25/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,20,23)
InChIKeyDNOWCBKZXYGVQD-UHFFFAOYSA-N
XLogP2.16
TPSA112.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500435.53
LogP ≤ 52.16
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 55880367
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
N-[3-[(E)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]acetamide
CID 166180766
3-(dimethylamino)-N-[3-[(Z)-(1-methylazepan-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60549464
2-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1H-indole-3-carboxamide
CID 60557496
N-[2-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylanilino]-2-oxo-1-phenylethyl]benzamide
CID 55768322
4-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1,3-thiazole-5-carboxamide
CID 60530494
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
2-(N-methylanilino)-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60530575
2-fluoro-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5-(propan-2-ylsulfamoyl)benzamide
CID 55880493
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443

Frequently Asked Questions

What is the IUPAC name of N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide?
The IUPAC name of N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide (CID 51957722) is N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide.
What is the SMILES notation for N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide?
The canonical SMILES for N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide is CN1CCCC1=NS(=O)(=O)c1cccc(NC(=O)c2ccc(S(C)(=O)=O)cc2)c1.
What is the InChIKey of N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide?
The InChIKey is DNOWCBKZXYGVQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O5S2/c1-22-12-4-7-18(22)21-29(26,27)17-6-3-5-15(13-17)20-19(23)14-8-10-16(11-9-14)28(2,24)25/h3,5-6,8-11,13H,4,7,12H2,1-2H3,(H,20,23).
What are the key properties of N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide?
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide has a molecular weight of 435.53 g/mol, XLogP of 2.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-methylsulfonylbenzamide is sourced from PubChem (CID 51957722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).