2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide

C13H13N3O5S2 — CID 3542122

IUPAC2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H13N3O5S2/c1-8(2)12(17)15-13-14-7-11(22-13)23(20,21)10-5-3-9(4-6-10)16(18)19/h3-8H,1-2H3,(H,14,15,17)
InChIKeyREFVFRXKMRWJNM-UHFFFAOYSA-N
MW355.40 g/mol
LogP2.48
Rot. Bonds5

About 2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide

2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide (PubChem CID 3542122) has the molecular formula C13H13N3O5S2 and a molecular weight of 355.40 g/mol. Its IUPAC name is 2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide.

Molecular Properties

Compound Name2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
PubChem CID3542122
Molecular FormulaC13H13N3O5S2
Molecular Weight355.40 g/mol
Exact Mass355.03
IUPAC Name2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
SMILESCC(C)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1
InChIInChI=1S/C13H13N3O5S2/c1-8(2)12(17)15-13-14-7-11(22-13)23(20,21)10-5-3-9(4-6-10)16(18)19/h3-8H,1-2H3,(H,14,15,17)
InChIKeyREFVFRXKMRWJNM-UHFFFAOYSA-N
XLogP2.48
TPSA119.27 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.40
LogP ≤ 52.48
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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Related Compounds

2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2486533
2-(4-chlorophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2202172
2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 2269968
4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2318937
4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 4266269
4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 5167159
3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 18573135
[2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]-2-oxoethyl] 4-propan-2-ylbenzoate
CID 23912574
2-(dimethylsulfamoylamino)-5-(4-nitrophenyl)sulfonyl-1,3-thiazole
CID 3288705
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 3879234
N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]naphthalene-1-carboxamide
CID 3646812
2-(2-ethoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3899391

Frequently Asked Questions

What is the IUPAC name of 2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
The IUPAC name of 2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide (CID 3542122) is 2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide.
What is the SMILES notation for 2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
The canonical SMILES for 2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide is CC(C)C(=O)Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1.
What is the InChIKey of 2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
The InChIKey is REFVFRXKMRWJNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5S2/c1-8(2)12(17)15-13-14-7-11(22-13)23(20,21)10-5-3-9(4-6-10)16(18)19/h3-8H,1-2H3,(H,14,15,17).
What are the key properties of 2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide?
2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide has a molecular weight of 355.40 g/mol, XLogP of 2.48, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide is sourced from PubChem (CID 3542122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).