2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide

C17H17Cl2F3N4O4S — CID 23151890

IUPAC2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide
SMILESCC(C)(CNc1ncc(C(F)(F)F)cc1Cl)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H17Cl2F3N4O4S/c1-16(2,8-24-15-13(19)5-10(7-23-15)17(20,21)22)9-25-31(29,30)14-6-11(26(27)28)3-4-12(14)18/h3-7,25H,8-9H2,1-2H3,(H,23,24)
InChIKeyPXWDTWGSNMYEDN-UHFFFAOYSA-N
MW501.31 g/mol
LogP4.73
Rot. Bonds8

About 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide

2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide (PubChem CID 23151890) has the molecular formula C17H17Cl2F3N4O4S and a molecular weight of 501.31 g/mol. Its IUPAC name is 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide
PubChem CID23151890
Molecular FormulaC17H17Cl2F3N4O4S
Molecular Weight501.31 g/mol
Exact Mass500.03
IUPAC Name2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide
SMILESCC(C)(CNc1ncc(C(F)(F)F)cc1Cl)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl
InChIInChI=1S/C17H17Cl2F3N4O4S/c1-16(2,8-24-15-13(19)5-10(7-23-15)17(20,21)22)9-25-31(29,30)14-6-11(26(27)28)3-4-12(14)18/h3-7,25H,8-9H2,1-2H3,(H,23,24)
InChIKeyPXWDTWGSNMYEDN-UHFFFAOYSA-N
XLogP4.73
TPSA114.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500501.31
LogP ≤ 54.73
H-Bond Donors ≤ 52
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide (CID 23151890) is 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide is CC(C)(CNc1ncc(C(F)(F)F)cc1Cl)CNS(=O)(=O)c1cc([N+](=O)[O-])ccc1Cl.
What is the InChIKey of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide?
The InChIKey is PXWDTWGSNMYEDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H17Cl2F3N4O4S/c1-16(2,8-24-15-13(19)5-10(7-23-15)17(20,21)22)9-25-31(29,30)14-6-11(26(27)28)3-4-12(14)18/h3-7,25H,8-9H2,1-2H3,(H,23,24).
What are the key properties of 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide has a molecular weight of 501.31 g/mol, XLogP of 4.73, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]amino]-2,2-dimethylpropyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 23151890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).