2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide

C18H20ClF3N4O4S2 — CID 23151848

IUPAC2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide
SMILESCN(C)c1cc(C(F)(F)F)cc(SCCCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C18H20ClF3N4O4S2/c1-25(2)16-9-12(18(20,21)22)10-17(24-16)31-8-4-3-7-23-32(29,30)15-11-13(26(27)28)5-6-14(15)19/h5-6,9-11,23H,3-4,7-8H2,1-2H3
InChIKeyOLTFYYOVUJTFGX-UHFFFAOYSA-N
MW512.96 g/mol
LogP4.58
Rot. Bonds10

About 2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide

2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide (PubChem CID 23151848) has the molecular formula C18H20ClF3N4O4S2 and a molecular weight of 512.96 g/mol. Its IUPAC name is 2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide
PubChem CID23151848
Molecular FormulaC18H20ClF3N4O4S2
Molecular Weight512.96 g/mol
Exact Mass512.06
IUPAC Name2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide
SMILESCN(C)c1cc(C(F)(F)F)cc(SCCCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)n1
InChIInChI=1S/C18H20ClF3N4O4S2/c1-25(2)16-9-12(18(20,21)22)10-17(24-16)31-8-4-3-7-23-32(29,30)15-11-13(26(27)28)5-6-14(15)19/h5-6,9-11,23H,3-4,7-8H2,1-2H3
InChIKeyOLTFYYOVUJTFGX-UHFFFAOYSA-N
XLogP4.58
TPSA105.44 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.96
LogP ≤ 54.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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-chloro-N-[3-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]oxy]propyl]-5-nitrobenzenesulfonamide
CID 23151841
2-chloro-N-(5-methylhexyl)-5-nitrobenzenesulfonamide
CID 115325250
2-chloro-N-(4-methoxybutyl)-5-nitrobenzenesulfonamide
CID 61073515
2-chloro-N-(5-hydroxypentyl)-5-nitrobenzenesulfonamide
CID 107317208
2-chloro-N-(3-methylsulfonylpropyl)-5-nitrobenzenesulfonamide
CID 61045978
N-[3-(1,3-benzothiazol-2-ylsulfanyl)propyl]-2-chloro-5-nitrobenzenesulfonamide
CID 23152123
2-chloro-N-(2-methylsulfonylethyl)-5-nitrobenzenesulfonamide
CID 60918252
2-chloro-5-nitro-N-[[3-(trifluoromethyl)phenyl]methyl]benzenesulfonamide
CID 7995386
2-chloro-5-nitro-N-[3-[(3,5,6-trifluoro-2-pyridinyl)oxy]propyl]benzenesulfonamide
CID 23152088
2-chloro-N-[(E)-4-[[3-chloro-5-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide
CID 23152036
2-chloro-N-[3-[4-cyano-2-(trifluoromethyl)phenoxy]propyl]-5-nitrobenzenesulfonamide
CID 23151804
2-chloro-N-[4-[[6-chloro-4-(trifluoromethyl)-2-pyridinyl]oxy]but-2-enyl]-5-nitrobenzenesulfonamide
CID 74019040

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide?
The IUPAC name of 2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide (CID 23151848) is 2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide.
What is the SMILES notation for 2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide?
The canonical SMILES for 2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide is CN(C)c1cc(C(F)(F)F)cc(SCCCCNS(=O)(=O)c2cc([N+](=O)[O-])ccc2Cl)n1.
What is the InChIKey of 2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide?
The InChIKey is OLTFYYOVUJTFGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H20ClF3N4O4S2/c1-25(2)16-9-12(18(20,21)22)10-17(24-16)31-8-4-3-7-23-32(29,30)15-11-13(26(27)28)5-6-14(15)19/h5-6,9-11,23H,3-4,7-8H2,1-2H3.
What are the key properties of 2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide?
2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide has a molecular weight of 512.96 g/mol, XLogP of 4.58, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-[[6-(dimethylamino)-4-(trifluoromethyl)-2-pyridinyl]sulfanyl]butyl]-5-nitrobenzenesulfonamide is sourced from PubChem (CID 23151848), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).