N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide

C18H21N3O3S — CID 28867146

IUPACN-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1N
InChIInChI=1S/C18H21N3O3S/c1-13-4-7-15(12-17(13)19)20-18(22)14-5-8-16(9-6-14)25(23,24)21-10-2-3-11-21/h4-9,12H,2-3,10-11,19H2,1H3,(H,20,22)
InChIKeyCZENXIKKUOQUQX-UHFFFAOYSA-N
MW359.45 g/mol
LogP2.61
Rot. Bonds4

About N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide

N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (PubChem CID 28867146) has the molecular formula C18H21N3O3S and a molecular weight of 359.45 g/mol. Its IUPAC name is N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
PubChem CID28867146
Molecular FormulaC18H21N3O3S
Molecular Weight359.45 g/mol
Exact Mass359.13
IUPAC NameN-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
SMILESCc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1N
InChIInChI=1S/C18H21N3O3S/c1-13-4-7-15(12-17(13)19)20-18(22)14-5-8-16(9-6-14)25(23,24)21-10-2-3-11-21/h4-9,12H,2-3,10-11,19H2,1H3,(H,20,22)
InChIKeyCZENXIKKUOQUQX-UHFFFAOYSA-N
XLogP2.61
TPSA92.50 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.45
LogP ≤ 52.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-(azepan-1-ylsulfonyl)-N-(3,4-dimethylphenyl)benzamide
CID 2600312
4-pyrrolidin-1-ylsulfonyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 26252425
1-N,4-N-bis[4-(azepan-1-ylsulfonyl)phenyl]benzene-1,4-dicarboxamide
CID 5167539
N-(3-aminophenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 28867144
4-(azepan-1-ylsulfonyl)-N-[4-(dimethylamino)-3-methylphenyl]benzamide
CID 31909404
N-(3,5-dimethylphenyl)-4-piperidin-1-ylsulfonylbenzamide
CID 2710141
N-(4-acetylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide
CID 650028
4-(azepan-1-ylsulfonyl)-N-(3-methylphenyl)benzamide
CID 71904572
4-(azepan-1-ylsulfonyl)-N-[4-[4-[[4-(azepan-1-ylsulfonyl)benzoyl]amino]phenyl]phenyl]benzamide
CID 3537523
N-naphthalen-2-yl-4-pyrrolidin-1-ylsulfonylbenzamide
CID 2315784
4-(methanesulfonamido)-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 2976948
2,4,5-trimethyl-N-(4-pyrrolidin-1-ylsulfonylphenyl)benzamide
CID 100709394

Frequently Asked Questions

What is the IUPAC name of N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The IUPAC name of N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide (CID 28867146) is N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide.
What is the SMILES notation for N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The canonical SMILES for N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is Cc1ccc(NC(=O)c2ccc(S(=O)(=O)N3CCCC3)cc2)cc1N.
What is the InChIKey of N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
The InChIKey is CZENXIKKUOQUQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21N3O3S/c1-13-4-7-15(12-17(13)19)20-18(22)14-5-8-16(9-6-14)25(23,24)21-10-2-3-11-21/h4-9,12H,2-3,10-11,19H2,1H3,(H,20,22).
What are the key properties of N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide?
N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide has a molecular weight of 359.45 g/mol, XLogP of 2.61, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-amino-4-methylphenyl)-4-pyrrolidin-1-ylsulfonylbenzamide is sourced from PubChem (CID 28867146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).