N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide

C16H13N3O5S2 — CID 19203791

IUPACN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(-c2csc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C16H13N3O5S2/c1-24-13-7-5-11(6-8-13)15-10-25-16(17-15)18-26(22,23)14-4-2-3-12(9-14)19(20)21/h2-10H,1H3,(H,17,18)
InChIKeyVVXRMYLEOXLEMQ-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.53
Rot. Bonds6

About N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide

N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide (PubChem CID 19203791) has the molecular formula C16H13N3O5S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
PubChem CID19203791
Molecular FormulaC16H13N3O5S2
Molecular Weight391.43 g/mol
Exact Mass391.03
IUPAC NameN-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
SMILESCOc1ccc(-c2csc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1
InChIInChI=1S/C16H13N3O5S2/c1-24-13-7-5-11(6-8-13)15-10-25-16(17-15)18-26(22,23)14-4-2-3-12(9-14)19(20)21/h2-10H,1H3,(H,17,18)
InChIKeyVVXRMYLEOXLEMQ-UHFFFAOYSA-N
XLogP3.53
TPSA111.43 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.43
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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-(2-amino-1,3-thiazol-4-yl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 100974632
N-[2-methoxy-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfamoyl]phenyl]acetamide
CID 2463959
3-nitro-N-[4-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 58874615
4-cyano-N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]benzenesulfonamide
CID 2441401
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203710
[2-[[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]amino]-2-oxoethyl] 3-nitrobenzoate
CID 7768587
N-(2,5-dimethoxyphenyl)-3-nitrobenzenesulfonamide
CID 2885763
3-nitro-N-[3-(2-phenyl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 122286278
4-phenyl-N-(4-phenyl-1,3-thiazol-2-yl)benzenesulfonamide
CID 10222134
N-[4-(2-chloro-5-nitrophenyl)-1,3-thiazol-2-yl]-4-phenylbenzenesulfonamide
CID 10298989
6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
CID 117071543
N-(1,3-benzothiazol-2-yl)-3-nitrobenzenesulfonamide
CID 19203758

Frequently Asked Questions

What is the IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide (CID 19203791) is N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide is COc1ccc(-c2csc(NS(=O)(=O)c3cccc([N+](=O)[O-])c3)n2)cc1.
What is the InChIKey of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
The InChIKey is VVXRMYLEOXLEMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S2/c1-24-13-7-5-11(6-8-13)15-10-25-16(17-15)18-26(22,23)14-4-2-3-12(9-14)19(20)21/h2-10H,1H3,(H,17,18).
What are the key properties of N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide?
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide has a molecular weight of 391.43 g/mol, XLogP of 3.53, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 19203791), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).