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

C22H25N5O4S — CID 55880367

IUPAC4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCN1CCCC1=NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)c1
InChIInChI=1S/C22H25N5O4S/c1-27-13-3-6-20(27)26-32(30,31)19-5-2-4-18(14-19)23-21(28)15-7-9-16(10-8-15)24-22(29)25-17-11-12-17/h2,4-5,7-10,14,17H,3,6,11-13H2,1H3,(H,23,28)(H2,24,25,29)
InChIKeyVVTNQGUQOTXESA-UHFFFAOYSA-N
MW455.54 g/mol
LogP3.04
Rot. Bonds6

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

4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (PubChem CID 55880367) has the molecular formula C22H25N5O4S and a molecular weight of 455.54 g/mol. Its IUPAC name is 4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.

Molecular Properties

Compound Name4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
PubChem CID55880367
Molecular FormulaC22H25N5O4S
Molecular Weight455.54 g/mol
Exact Mass455.16
IUPAC Name4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
SMILESCN1CCCC1=NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)c1
InChIInChI=1S/C22H25N5O4S/c1-27-13-3-6-20(27)26-32(30,31)19-5-2-4-18(14-19)23-21(28)15-7-9-16(10-8-15)24-22(29)25-17-11-12-17/h2,4-5,7-10,14,17H,3,6,11-13H2,1H3,(H,23,28)(H2,24,25,29)
InChIKeyVVTNQGUQOTXESA-UHFFFAOYSA-N
XLogP3.04
TPSA119.97 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500455.54
LogP ≤ 53.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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-methylsulfonylbenzamide
CID 51957722
N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-4-propan-2-ylbenzamide
CID 55881637
4-acetamido-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956793
4-(methoxymethyl)-N-[4-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 51956848
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
N-[4-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-5,6,7,8-tetrahydronaphthalene-2-carboxamide
CID 60558045
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
2-(N-methylanilino)-N-[3-[(Z)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide
CID 60530575
N-methyl-4-[3-[3-[(1-methylazepan-2-ylidene)amino]sulfonylanilino]-3-oxoprop-1-enyl]benzamide
CID 55813443
2-methyl-N-[3-[(E)-(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]-1H-indole-3-carboxamide
CID 60557496

Frequently Asked Questions

What is the IUPAC name of 4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The IUPAC name of 4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide (CID 55880367) is 4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide.
What is the SMILES notation for 4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The canonical SMILES for 4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is CN1CCCC1=NS(=O)(=O)c1cccc(NC(=O)c2ccc(NC(=O)NC3CC3)cc2)c1.
What is the InChIKey of 4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
The InChIKey is VVTNQGUQOTXESA-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H25N5O4S/c1-27-13-3-6-20(27)26-32(30,31)19-5-2-4-18(14-19)23-21(28)15-7-9-16(10-8-15)24-22(29)25-17-11-12-17/h2,4-5,7-10,14,17H,3,6,11-13H2,1H3,(H,23,28)(H2,24,25,29).
What are the key properties of 4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide?
4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide has a molecular weight of 455.54 g/mol, XLogP of 3.04, 6 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclopropylcarbamoylamino)-N-[3-[(1-methylpyrrolidin-2-ylidene)amino]sulfonylphenyl]benzamide is sourced from PubChem (CID 55880367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).