N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide

C14H10F6N4O5S2 — CID 5070068

IUPACN-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide
SMILESCC(=O)NC(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F6N4O5S2/c1-7(25)22-12(13(15,16)17,14(18,19)20)23-11-21-6-10(30-11)31(28,29)9-4-2-8(3-5-9)24(26)27/h2-6H,1H3,(H,21,23)(H,22,25)
InChIKeyNSJHAOMYGBLJII-UHFFFAOYSA-N
MW492.38 g/mol
LogP3.25
Rot. Bonds6

About N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide

N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide (PubChem CID 5070068) has the molecular formula C14H10F6N4O5S2 and a molecular weight of 492.38 g/mol. Its IUPAC name is N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide.

Molecular Properties

Compound NameN-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide
PubChem CID5070068
Molecular FormulaC14H10F6N4O5S2
Molecular Weight492.38 g/mol
Exact Mass492.00
IUPAC NameN-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide
SMILESCC(=O)NC(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(C(F)(F)F)C(F)(F)F
InChIInChI=1S/C14H10F6N4O5S2/c1-7(25)22-12(13(15,16)17,14(18,19)20)23-11-21-6-10(30-11)31(28,29)9-4-2-8(3-5-9)24(26)27/h2-6H,1H3,(H,21,23)(H,22,25)
InChIKeyNSJHAOMYGBLJII-UHFFFAOYSA-N
XLogP3.25
TPSA131.30 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500492.38
LogP ≤ 53.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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

2-methyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 3542122
2-(dimethylsulfamoylamino)-5-(4-nitrophenyl)sulfonyl-1,3-thiazole
CID 3288705
4-methyl-3-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 4266269
3-(4-methylphenyl)sulfonyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]propanamide
CID 18573135
2-methyl-5-(4-nitrophenyl)sulfonyl-1,3-thiazole
CID 20795960
2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]carbamoyl]benzoic acid
CID 2269968
2,5-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2486533
2-(2-ethoxyphenoxy)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 3899391
4-benzoyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 2318937
2-(4-chlorophenyl)-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]acetamide
CID 2202172
4-chloro-2-nitro-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]benzamide
CID 5167159
3-(2,2-dichloroethenyl)-2,2-dimethyl-N-[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]cyclopropane-1-carboxamide
CID 3879234

Frequently Asked Questions

What is the IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide?
The IUPAC name of N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide (CID 5070068) is N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide.
What is the SMILES notation for N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide?
The canonical SMILES for N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide is CC(=O)NC(Nc1ncc(S(=O)(=O)c2ccc([N+](=O)[O-])cc2)s1)(C(F)(F)F)C(F)(F)F.
What is the InChIKey of N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide?
The InChIKey is NSJHAOMYGBLJII-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10F6N4O5S2/c1-7(25)22-12(13(15,16)17,14(18,19)20)23-11-21-6-10(30-11)31(28,29)9-4-2-8(3-5-9)24(26)27/h2-6H,1H3,(H,21,23)(H,22,25).
What are the key properties of N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide?
N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide has a molecular weight of 492.38 g/mol, XLogP of 3.25, 6 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1,1,1,3,3,3-hexafluoro-2-[[5-(4-nitrophenyl)sulfonyl-1,3-thiazol-2-yl]amino]propan-2-yl]acetamide is sourced from PubChem (CID 5070068), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).