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

C13H15N3O4S2 — CID 99802853

IUPAC2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide
SMILESC[C@H](NS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1)c1cncs1
InChIInChI=1S/C13H15N3O4S2/c1-10(13-8-14-9-21-13)15-22(19,20)7-6-11-2-4-12(5-3-11)16(17)18/h2-5,8-10,15H,6-7H2,1H3/t10-/m0/s1
InChIKeyHPFRBSBQJMTZAL-JTQLQIEISA-N
MW341.41 g/mol
LogP2.27
Rot. Bonds7

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

2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide (PubChem CID 99802853) has the molecular formula C13H15N3O4S2 and a molecular weight of 341.41 g/mol. Its IUPAC name is 2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide
PubChem CID99802853
Molecular FormulaC13H15N3O4S2
Molecular Weight341.41 g/mol
Exact Mass341.05
IUPAC Name2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide
SMILESC[C@H](NS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1)c1cncs1
InChIInChI=1S/C13H15N3O4S2/c1-10(13-8-14-9-21-13)15-22(19,20)7-6-11-2-4-12(5-3-11)16(17)18/h2-5,8-10,15H,6-7H2,1H3/t10-/m0/s1
InChIKeyHPFRBSBQJMTZAL-JTQLQIEISA-N
XLogP2.27
TPSA102.20 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.41
LogP ≤ 52.27
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

5-nitro-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]pyridin-2-amine
CID 99802719
1-(2-ethylsulfonylethyl)-4-nitrobenzene
CID 147385511
N-[2-(4-nitrophenyl)ethyl]-1-thiophen-2-ylethanamine
CID 43534507
N-methyl-2-(4-nitrophenyl)-N-(1-pyridin-4-ylethyl)ethanesulfonamide
CID 75518555
N-cyclopent-3-en-1-yl-2-(4-nitrophenyl)ethanesulfonamide
CID 75451291
2-methoxy-N-[2-(4-nitrophenyl)ethyl]ethanesulfonamide
CID 110311225
1-(5-methylthiophen-2-yl)-N-[2-(4-nitrophenyl)ethyl]ethanamine
CID 61218700
N-[(4-nitrophenyl)methyl]ethanesulfonamide
CID 47372696
N-(2-methyl-1,3-benzothiazol-6-yl)-2-(4-nitrophenyl)ethanesulfonamide
CID 71915018
3-methyl-N-[2-(4-nitrophenyl)ethyl]-2-propan-2-ylbutan-1-amine
CID 102905303
2-methyl-N-[3-(4-nitrophenyl)propyl]propan-1-amine
CID 62549184
1-(4-nitrophenyl)-N-pentan-3-ylmethanesulfonamide
CID 47164690

Frequently Asked Questions

What is the IUPAC name of 2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide?
The IUPAC name of 2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide (CID 99802853) is 2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide.
What is the SMILES notation for 2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide?
The canonical SMILES for 2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide is C[C@H](NS(=O)(=O)CCc1ccc([N+](=O)[O-])cc1)c1cncs1.
What is the InChIKey of 2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide?
The InChIKey is HPFRBSBQJMTZAL-JTQLQIEISA-N. The full InChI is InChI=1S/C13H15N3O4S2/c1-10(13-8-14-9-21-13)15-22(19,20)7-6-11-2-4-12(5-3-11)16(17)18/h2-5,8-10,15H,6-7H2,1H3/t10-/m0/s1.
What are the key properties of 2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide?
2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide has a molecular weight of 341.41 g/mol, XLogP of 2.27, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-nitrophenyl)-N-[(1S)-1-(1,3-thiazol-5-yl)ethyl]ethanesulfonamide is sourced from PubChem (CID 99802853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).