3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide

C19H23N3O5S2 — CID 21497835

IUPAC3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide
SMILESCC(=O)Nc1ccccc1.NS(=O)(=O)c1cc(C(=O)O)cc(NCC2CC2)c1S
InChIInChI=1S/C11H14N2O4S2.C8H9NO/c12-19(16,17)9-4-7(11(14)15)3-8(10(9)18)13-5-6-1-2-6;1-7(10)9-8-5-3-2-4-6-8/h3-4,6,13,18H,1-2,5H2,(H,14,15)(H2,12,16,17);2-6H,1H3,(H,9,10)
InChIKeyIBJBZFCLCNFUAQ-UHFFFAOYSA-N
MW437.54 g/mol
LogP2.79
Rot. Bonds6

About 3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide

3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide (PubChem CID 21497835) has the molecular formula C19H23N3O5S2 and a molecular weight of 437.54 g/mol. Its IUPAC name is 3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide.

Molecular Properties

Compound Name3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide
PubChem CID21497835
Molecular FormulaC19H23N3O5S2
Molecular Weight437.54 g/mol
Exact Mass437.11
IUPAC Name3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide
SMILESCC(=O)Nc1ccccc1.NS(=O)(=O)c1cc(C(=O)O)cc(NCC2CC2)c1S
InChIInChI=1S/C11H14N2O4S2.C8H9NO/c12-19(16,17)9-4-7(11(14)15)3-8(10(9)18)13-5-6-1-2-6;1-7(10)9-8-5-3-2-4-6-8/h3-4,6,13,18H,1-2,5H2,(H,14,15)(H2,12,16,17);2-6H,1H3,(H,9,10)
InChIKeyIBJBZFCLCNFUAQ-UHFFFAOYSA-N
XLogP2.79
TPSA138.59 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.54
LogP ≤ 52.79
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

4-(4-aminophenoxy)-3-(cyclopropylmethylamino)-5-sulfamoylbenzoic acid
CID 21499003
2-[(4-hydroxycyclohexyl)methylamino]benzenesulfonamide
CID 106130341
N-phenylacetamide;trifluoromethanesulfonamide
CID 174361044
3-(amino-methylidene-oxo-λ6-sulfanyl)-5-(butylamino)-4-[2-(cyclopropylmethyl)phenoxy]benzoic acid
CID 143663757
4-amino-3-[(4-ethylcyclohexyl)methylamino]benzoic acid
CID 82784863
3-amino-5-sulfamoyl-4-sulfanylbenzoic acid
CID 21497817
4-(cyclopropylmethoxy)-3-sulfamoylbenzoic acid
CID 43560583
3-(but-2-enylamino)-4-phenyl-5-sulfamoylbenzoic acid
CID 54307656
N-[3-[[4-(propan-2-ylsulfonylamino)cyclohexyl]methylamino]phenyl]acetamide
CID 70938922
N-[[4-(anilinomethyl)cyclohexyl]methyl]aniline;ethane;methanol
CID 143136691
3-(2-methoxyethylamino)-4-phenoxy-5-sulfamoylbenzoic acid
CID 21499028
4-amino-3-(cyclohexylmethylamino)benzoic acid
CID 82785208

Frequently Asked Questions

What is the IUPAC name of 3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide?
The IUPAC name of 3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide (CID 21497835) is 3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide.
What is the SMILES notation for 3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide?
The canonical SMILES for 3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide is CC(=O)Nc1ccccc1.NS(=O)(=O)c1cc(C(=O)O)cc(NCC2CC2)c1S.
What is the InChIKey of 3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide?
The InChIKey is IBJBZFCLCNFUAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4S2.C8H9NO/c12-19(16,17)9-4-7(11(14)15)3-8(10(9)18)13-5-6-1-2-6;1-7(10)9-8-5-3-2-4-6-8/h3-4,6,13,18H,1-2,5H2,(H,14,15)(H2,12,16,17);2-6H,1H3,(H,9,10).
What are the key properties of 3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide?
3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide has a molecular weight of 437.54 g/mol, XLogP of 2.79, 6 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(cyclopropylmethylamino)-5-sulfamoyl-4-sulfanylbenzoic acid;N-phenylacetamide is sourced from PubChem (CID 21497835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).