N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide

C16H15N3O4S3 — CID 60528651

IUPACN-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)s1
InChIInChI=1S/C16H15N3O4S3/c1-26(22,23)17-9-8-13-6-7-15(25-13)14-10-24-16(18-14)11-2-4-12(5-3-11)19(20)21/h2-7,10,17H,8-9H2,1H3
InChIKeyWRODYNVQPVLQLN-UHFFFAOYSA-N
MW409.51 g/mol
LogP3.54
Rot. Bonds7

About N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide

N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide (PubChem CID 60528651) has the molecular formula C16H15N3O4S3 and a molecular weight of 409.51 g/mol. Its IUPAC name is N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide
PubChem CID60528651
Molecular FormulaC16H15N3O4S3
Molecular Weight409.51 g/mol
Exact Mass409.02
IUPAC NameN-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide
SMILESCS(=O)(=O)NCCc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)s1
InChIInChI=1S/C16H15N3O4S3/c1-26(22,23)17-9-8-13-6-7-15(25-13)14-10-24-16(18-14)11-2-4-12(5-3-11)19(20)21/h2-7,10,17H,8-9H2,1H3
InChIKeyWRODYNVQPVLQLN-UHFFFAOYSA-N
XLogP3.54
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.51
LogP ≤ 53.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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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Frequently Asked Questions

What is the IUPAC name of N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide?
The IUPAC name of N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide (CID 60528651) is N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide.
What is the SMILES notation for N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide?
The canonical SMILES for N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide is CS(=O)(=O)NCCc1ccc(-c2csc(-c3ccc([N+](=O)[O-])cc3)n2)s1.
What is the InChIKey of N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide?
The InChIKey is WRODYNVQPVLQLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O4S3/c1-26(22,23)17-9-8-13-6-7-15(25-13)14-10-24-16(18-14)11-2-4-12(5-3-11)19(20)21/h2-7,10,17H,8-9H2,1H3.
What are the key properties of N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide?
N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide has a molecular weight of 409.51 g/mol, XLogP of 3.54, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[5-[2-(4-nitrophenyl)-1,3-thiazol-4-yl]thiophen-2-yl]ethyl]methanesulfonamide is sourced from PubChem (CID 60528651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).