N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide

C17H13N3O4S2 — CID 11429136

IUPACN-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc2c(c1)-c1nc(NS(=O)(=O)c3ccccc3)sc1CC2
InChIInChI=1S/C17H13N3O4S2/c21-20(22)12-8-6-11-7-9-15-16(14(11)10-12)18-17(25-15)19-26(23,24)13-4-2-1-3-5-13/h1-6,8,10H,7,9H2,(H,18,19)
InChIKeyOBTIINLBOJFNKM-UHFFFAOYSA-N
MW387.44 g/mol
LogP3.62
Rot. Bonds4

About N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide

N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide (PubChem CID 11429136) has the molecular formula C17H13N3O4S2 and a molecular weight of 387.44 g/mol. Its IUPAC name is N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide.

Molecular Properties

Compound NameN-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide
PubChem CID11429136
Molecular FormulaC17H13N3O4S2
Molecular Weight387.44 g/mol
Exact Mass387.03
IUPAC NameN-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide
SMILESO=[N+]([O-])c1ccc2c(c1)-c1nc(NS(=O)(=O)c3ccccc3)sc1CC2
InChIInChI=1S/C17H13N3O4S2/c21-20(22)12-8-6-11-7-9-15-16(14(11)10-12)18-17(25-15)19-26(23,24)13-4-2-1-3-5-13/h1-6,8,10H,7,9H2,(H,18,19)
InChIKeyOBTIINLBOJFNKM-UHFFFAOYSA-N
XLogP3.62
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.44
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'sulfonamide_F(1)', '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

N-(4,5-dihydrothieno[3,2-e][1,3]benzothiazol-2-yl)benzenesulfonamide
CID 11439466
2-bromo-N-(13-nitro-5-thia-3-azatricyclo[8.4.0.02,6]tetradeca-1(10),2(6),3,11,13-pentaen-4-yl)acetamide
CID 10452467
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758
N-[4-(4-bromophenyl)-5-methyl-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 3980617
2-chloro-N-(8-methoxy-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)-4-nitrobenzamide
CID 126065626
3-nitro-9,10-dihydrophenanthrene
CID 614448
N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide
CID 10298989
4-methoxy-N-(6-nitro-1,3-benzothiazol-2-yl)benzenesulfonamide
CID 4180216
N-(5-methyl-1,3,4-thiadiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203756
N-(6-nitro-1,3-benzothiazol-2-yl)-4-(trifluoromethoxy)benzenesulfonamide
CID 17154321
1,1,1-trifluoro-N-[5-(4-nitrophenyl)-4-phenyl-1,3-thiazol-2-yl]methanesulfonamide
CID 15838552
N-(8-nitro-4,5-dihydrobenzo[g][1,3]benzothiazol-2-yl)acetamide
CID 11716208

Frequently Asked Questions

What is the IUPAC name of N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide?
The IUPAC name of N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide (CID 11429136) is N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide.
What is the SMILES notation for N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide?
The canonical SMILES for N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide is O=[N+]([O-])c1ccc2c(c1)-c1nc(NS(=O)(=O)c3ccccc3)sc1CC2.
What is the InChIKey of N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide?
The InChIKey is OBTIINLBOJFNKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O4S2/c21-20(22)12-8-6-11-7-9-15-16(14(11)10-12)18-17(25-15)19-26(23,24)13-4-2-1-3-5-13/h1-6,8,10H,7,9H2,(H,18,19).
What are the key properties of N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide?
N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide has a molecular weight of 387.44 g/mol, XLogP of 3.62, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(8-nitro-4,5-dihydrobenzo[e][1,3]benzothiazol-2-yl)benzenesulfonamide is sourced from PubChem (CID 11429136), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).