4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide

C13H18N4O3S — CID 154138065

IUPAC4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC(N)=NN2CCCC2)cc1
InChIInChI=1S/C13H18N4O3S/c1-21(19,20)11-6-4-10(5-7-11)12(18)15-13(14)16-17-8-2-3-9-17/h4-7H,2-3,8-9H2,1H3,(H3,14,15,16,18)
InChIKeyDBJGFGATFFETBC-UHFFFAOYSA-N
MW310.38 g/mol
LogP0.15
Rot. Bonds3

About 4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide

4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide (PubChem CID 154138065) has the molecular formula C13H18N4O3S and a molecular weight of 310.38 g/mol. Its IUPAC name is 4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide.

Molecular Properties

Compound Name4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide
PubChem CID154138065
Molecular FormulaC13H18N4O3S
Molecular Weight310.38 g/mol
Exact Mass310.11
IUPAC Name4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide
SMILESCS(=O)(=O)c1ccc(C(=O)NC(N)=NN2CCCC2)cc1
InChIInChI=1S/C13H18N4O3S/c1-21(19,20)11-6-4-10(5-7-11)12(18)15-13(14)16-17-8-2-3-9-17/h4-7H,2-3,8-9H2,1H3,(H3,14,15,16,18)
InChIKeyDBJGFGATFFETBC-UHFFFAOYSA-N
XLogP0.15
TPSA104.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.38
LogP ≤ 50.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide
CID 157445523
4-(2-methylphenoxy)-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide;hydrochloride
CID 160702063
4-methylsulfonylbenzohydrazide
CID 11042107
(1E)-1-(4-methylsulfonylphenyl)-1-pyrrolidin-1-ylimino-3-(1,2,4-thiadiazol-5-yl)propan-2-one
CID 172946792
4-methylsulfonylbenzamide;hydrochloride
CID 71184405
N-[3-[(2S)-2-methylpiperidin-1-yl]propyl]-4-methylsulfonylbenzamide
CID 9473048
(2E)-2-(4-cyclopropylsulfonylphenyl)-2-pyrrolidin-1-yliminoacetamide
CID 89149991
N-[(E)-N'-methylsulfonylcarbamimidoyl]-4-thiomorpholin-4-ylbenzamide;hydrochloride
CID 23359267
N-(2-methyl-5-piperidin-1-ylsulfonylphenyl)-4-methylsulfonylbenzamide
CID 18284846
N-[(Z)-butan-2-ylideneamino]-4-pyrrolidin-1-ylsulfonylbenzamide
CID 9465901
N-(2-aminocycloheptyl)-4-methylsulfonylbenzamide
CID 63258076
cyclobutyl-(4-methylsulfonylphenyl)methanone
CID 82497049

Frequently Asked Questions

What is the IUPAC name of 4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide?
The IUPAC name of 4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide (CID 154138065) is 4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide.
What is the SMILES notation for 4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide?
The canonical SMILES for 4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide is CS(=O)(=O)c1ccc(C(=O)NC(N)=NN2CCCC2)cc1.
What is the InChIKey of 4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide?
The InChIKey is DBJGFGATFFETBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N4O3S/c1-21(19,20)11-6-4-10(5-7-11)12(18)15-13(14)16-17-8-2-3-9-17/h4-7H,2-3,8-9H2,1H3,(H3,14,15,16,18).
What are the key properties of 4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide?
4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide has a molecular weight of 310.38 g/mol, XLogP of 0.15, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methylsulfonyl-N-(N'-pyrrolidin-1-ylcarbamimidoyl)benzamide is sourced from PubChem (CID 154138065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).