4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide

C12H19N3O3S2 — CID 1759

IUPAC4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCCCCNCS)cc1
InChIInChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)
InChIKeyXLYYIFIRODREFK-UHFFFAOYSA-N
MW317.44 g/mol
LogP0.32
Rot. Bonds8

About 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide

4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide (PubChem CID 1759) has the molecular formula C12H19N3O3S2 and a molecular weight of 317.44 g/mol. Its IUPAC name is 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide.

Molecular Properties

Compound Name4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide
PubChem CID1759
Molecular FormulaC12H19N3O3S2
Molecular Weight317.44 g/mol
Exact Mass317.09
IUPAC Name4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide
SMILESNS(=O)(=O)c1ccc(C(=O)NCCCCNCS)cc1
InChIInChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18)
InChIKeyXLYYIFIRODREFK-UHFFFAOYSA-N
XLogP0.32
TPSA101.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.44
LogP ≤ 50.32
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'thiol_2', 'substructure': 'N/A'}

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Related Compounds

N-(2,6-Diflouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 4288
N-(2-Flouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 4290
N-(2,3,4,5,6-Pentaflouro-Benzyl)-4-Sulfamoyl-Benzamide
CID 445770
4-(Aminosulfonyl)-N-[(2,3,4-Trifluorophenyl)Methyl]-Benzamide
CID 446240
N-(2,3-Difluoro-benzyl)-4-sulfamoyl-benzamide
CID 1700
N-benzyl-4-sulfamoylbenzamide
CID 4347
4-(Aminosulfonyl)-N-((4-Fluorophenyl)Methyl)-Benzamide
CID 446237
N,N'-bis(2-mercaptoethyl)isophthalamide
CID 21133161
4-(Aminosulfonyl)benzamide
CID 80563
N-methyl-4-sulfamoylbenzamide
CID 4093508
N-prop-2-ynyl-4-sulfamoyl-benzamide
CID 11851424
Aminodi(Ethyloxy)Ethylaminocarbonylbenzenesulfonamide
CID 2144

Frequently Asked Questions

What is the IUPAC name of 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide?
The IUPAC name of 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide (CID 1759) is 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide.
What is the SMILES notation for 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide?
The canonical SMILES for 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide is NS(=O)(=O)c1ccc(C(=O)NCCCCNCS)cc1.
What is the InChIKey of 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide?
The InChIKey is XLYYIFIRODREFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O3S2/c13-20(17,18)11-5-3-10(4-6-11)12(16)15-8-2-1-7-14-9-19/h3-6,14,19H,1-2,7-9H2,(H,15,16)(H2,13,17,18).
What are the key properties of 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide?
4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide has a molecular weight of 317.44 g/mol, XLogP of 0.32, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-sulfamoyl-N-[4-(sulfanylmethylamino)butyl]benzamide is sourced from PubChem (CID 1759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).