N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide

C16H15N3O4S2 — CID 71915018

IUPACN-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide
SMILESCc1nc2ccc(NS(=O)(=O)CCc3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C16H15N3O4S2/c1-11-17-15-7-4-13(10-16(15)24-11)18-25(22,23)9-8-12-2-5-14(6-3-12)19(20)21/h2-7,10,18H,8-9H2,1H3
InChIKeyOHDBWMCSGHACAG-UHFFFAOYSA-N
MW377.45 g/mol
LogP3.50
Rot. Bonds6

About N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide

N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide (PubChem CID 71915018) has the molecular formula C16H15N3O4S2 and a molecular weight of 377.45 g/mol. Its IUPAC name is N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide.

Molecular Properties

Compound NameN-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide
PubChem CID71915018
Molecular FormulaC16H15N3O4S2
Molecular Weight377.45 g/mol
Exact Mass377.05
IUPAC NameN-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide
SMILESCc1nc2ccc(NS(=O)(=O)CCc3ccc([N+](=O)[O-])cc3)cc2s1
InChIInChI=1S/C16H15N3O4S2/c1-11-17-15-7-4-13(10-16(15)24-11)18-25(22,23)9-8-12-2-5-14(6-3-12)19(20)21/h2-7,10,18H,8-9H2,1H3
InChIKeyOHDBWMCSGHACAG-UHFFFAOYSA-N
XLogP3.50
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500377.45
LogP ≤ 53.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(2-methyl-1,3-benzothiazol-6-yl)-4-propylbenzenesulfonamide
CID 59018198
N-(2-methylsulfonyl-1,3-benzothiazol-6-yl)-2-phenylethanesulfonamide
CID 50839837
N-(2-methyl-1,3-benzothiazol-6-yl)-2-nitrobenzenesulfonamide
CID 8603504
N-(2-methyl-1,3-benzothiazol-6-yl)-4-methylsulfonylbenzenesulfonamide
CID 46534623
N-(2-methyl-1,3-benzothiazol-6-yl)ethenesulfonamide
CID 143666508
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
N-(2-methyl-1,3-benzothiazol-5-yl)dodecane-1-sulfonamide
CID 59079299
1-chloro-N-(6-nitro-1,3-benzothiazol-2-yl)methanesulfonamide
CID 63665732
N-(4-nitrophenyl)ethanesulfonamide
CID 521811
N-(2-ethyl-1,3-benzothiazol-6-yl)ethanesulfonamide
CID 30153017
6-nitro-N-(4-nitrophenyl)-1,3-benzothiazol-2-amine
CID 4233082
3-(4-chlorophenyl)-N-(2-methyl-1,3-benzothiazol-6-yl)propanamide
CID 110443255

Frequently Asked Questions

What is the IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide?
The IUPAC name of N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide (CID 71915018) is N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide.
What is the SMILES notation for N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide?
The canonical SMILES for N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide is Cc1nc2ccc(NS(=O)(=O)CCc3ccc([N+](=O)[O-])cc3)cc2s1.
What is the InChIKey of N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide?
The InChIKey is OHDBWMCSGHACAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S2/c1-11-17-15-7-4-13(10-16(15)24-11)18-25(22,23)9-8-12-2-5-14(6-3-12)19(20)21/h2-7,10,18H,8-9H2,1H3.
What are the key properties of N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide?
N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide has a molecular weight of 377.45 g/mol, XLogP of 3.50, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide is sourced from PubChem (CID 71915018), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).