4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

C12H11ClN4O5S2 — CID 17011935

IUPAC4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H11ClN4O5S2/c1-2-5-24(21,22)12-16-15-11(23-12)14-10(18)7-3-4-8(13)9(6-7)17(19)20/h3-4,6H,2,5H2,1H3,(H,14,15,18)
InChIKeyBZHCEKZZCCNYIC-UHFFFAOYSA-N
MW390.83 g/mol
LogP2.54
Rot. Bonds6

About 4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide

4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (PubChem CID 17011935) has the molecular formula C12H11ClN4O5S2 and a molecular weight of 390.83 g/mol. Its IUPAC name is 4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.

Molecular Properties

Compound Name4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
PubChem CID17011935
Molecular FormulaC12H11ClN4O5S2
Molecular Weight390.83 g/mol
Exact Mass389.99
IUPAC Name4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide
SMILESCCCS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1
InChIInChI=1S/C12H11ClN4O5S2/c1-2-5-24(21,22)12-16-15-11(23-12)14-10(18)7-3-4-8(13)9(6-7)17(19)20/h3-4,6H,2,5H2,1H3,(H,14,15,18)
InChIKeyBZHCEKZZCCNYIC-UHFFFAOYSA-N
XLogP2.54
TPSA132.16 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.83
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-acyl-2-amino-5-mercapto-1,3,4-_thiadiazole', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[6-(dibutylsulfamoyl)-1,3-benzothiazol-2-yl]-3-nitrobenzamide
CID 5130406
methyl 2-[(4-chloro-3-nitrobenzoyl)amino]-4-methyl-1,3-thiazole-5-carboxylate
CID 8820069
4-chloro-N-(4-ethoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 19214358
4-chloro-N-(5-chloro-6-methoxy-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 40614068
4-chloro-N-[4-[(4-chloro-3-nitrobenzoyl)amino]phenyl]-3-nitrobenzamide
CID 3385281
N-[5-(4-chloro-3-nitrophenyl)-1,3,4-thiadiazol-2-yl]-4-methoxybenzamide
CID 163363703
4-nitro-N-(5-sulfamoyl-1,3,4-thiadiazol-2-yl)benzamide
CID 127048994
N-(4-tert-butyl-1,3-thiazol-2-yl)-4-chloro-3-nitrobenzamide
CID 867878
4-chloro-3-nitrobenzohydrazide
CID 3704353
N-(4-butylphenyl)-4-chloro-3-nitrobenzamide
CID 3453151
N-(5-ethyl-1,3,4-thiadiazol-2-yl)-4-methoxy-3-nitrobenzamide
CID 708650
4-chloro-N-(6-methyl-4,5,6,7-tetrahydro-1,3-benzothiazol-2-yl)-3-nitrobenzamide
CID 4861043

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The IUPAC name of 4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide (CID 17011935) is 4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide.
What is the SMILES notation for 4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The canonical SMILES for 4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is CCCS(=O)(=O)c1nnc(NC(=O)c2ccc(Cl)c([N+](=O)[O-])c2)s1.
What is the InChIKey of 4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
The InChIKey is BZHCEKZZCCNYIC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11ClN4O5S2/c1-2-5-24(21,22)12-16-15-11(23-12)14-10(18)7-3-4-8(13)9(6-7)17(19)20/h3-4,6H,2,5H2,1H3,(H,14,15,18).
What are the key properties of 4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide?
4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide has a molecular weight of 390.83 g/mol, XLogP of 2.54, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-nitro-N-(5-propylsulfonyl-1,3,4-thiadiazol-2-yl)benzamide is sourced from PubChem (CID 17011935), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).