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

C16H13N3O5S2 — CID 19203710

IUPACN-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
SMILESCOc1cccc(-c2csc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C16H13N3O5S2/c1-24-12-6-4-5-11(9-12)13-10-25-16(17-13)18-26(22,23)15-8-3-2-7-14(15)19(20)21/h2-10H,1H3,(H,17,18)
InChIKeyVVDJXMJZSVPHEB-UHFFFAOYSA-N
MW391.43 g/mol
LogP3.53
Rot. Bonds6

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

N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide (PubChem CID 19203710) has the molecular formula C16H13N3O5S2 and a molecular weight of 391.43 g/mol. Its IUPAC name is N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
PubChem CID19203710
Molecular FormulaC16H13N3O5S2
Molecular Weight391.43 g/mol
Exact Mass391.03
IUPAC NameN-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
SMILESCOc1cccc(-c2csc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])n2)c1
InChIInChI=1S/C16H13N3O5S2/c1-24-12-6-4-5-11(9-12)13-10-25-16(17-13)18-26(22,23)15-8-3-2-7-14(15)19(20)21/h2-10H,1H3,(H,17,18)
InChIKeyVVDJXMJZSVPHEB-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-(3,4-dimethylphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203685
N-[4-(4-chlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203678
N-[4-(2,4-dichlorophenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide
CID 19203686
N-[4-(4-methoxyphenyl)-1,3-thiazol-2-yl]-3-nitrobenzenesulfonamide
CID 19203791
N-tert-butyl-4-(3-methoxyphenyl)-1,3-thiazol-2-amine
CID 60642120
2-(3-methoxyphenyl)-4-(3-nitrophenyl)-1,3-thiazole
CID 8963369
3-methoxy-N-[4-(4-methyl-3-nitrophenyl)-1,3-thiazol-2-yl]benzamide
CID 134041751
N-[2-methoxy-4-[[4-(3-nitrophenyl)-1,3-thiazol-2-yl]sulfamoyl]phenyl]acetamide
CID 2463959
N-[3-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-1-methylpyrazol-5-yl]-2-nitrobenzamide
CID 51701051
N-[4-(3-aminophenyl)-1,3-thiazol-2-yl]-2-chlorobenzenesulfonamide
CID 28861731
2-nitro-N-[4-(2-pyridin-4-yl-1,3-thiazol-4-yl)phenyl]benzenesulfonamide
CID 100596772
6-methoxy-N-[4-(3-nitrophenyl)-1,3-thiazol-2-yl]-1,3-benzothiazol-2-amine
CID 117071543

Frequently Asked Questions

What is the IUPAC name of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
The IUPAC name of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide (CID 19203710) is N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide.
What is the SMILES notation for N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
The canonical SMILES for N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide is COc1cccc(-c2csc(NS(=O)(=O)c3ccccc3[N+](=O)[O-])n2)c1.
What is the InChIKey of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
The InChIKey is VVDJXMJZSVPHEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13N3O5S2/c1-24-12-6-4-5-11(9-12)13-10-25-16(17-13)18-26(22,23)15-8-3-2-7-14(15)19(20)21/h2-10H,1H3,(H,17,18).
What are the key properties of N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide?
N-[4-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-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-(3-methoxyphenyl)-1,3-thiazol-2-yl]-2-nitrobenzenesulfonamide is sourced from PubChem (CID 19203710), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).