N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide

C17H18ClFN2O4S2 — CID 4851888

IUPACN-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(SCc2c(F)cccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18ClFN2O4S2/c1-17(2,3)20-27(24,25)11-7-8-16(15(9-11)21(22)23)26-10-12-13(18)5-4-6-14(12)19/h4-9,20H,10H2,1-3H3
InChIKeyJXTBAEDNAZPKGX-UHFFFAOYSA-N
MW432.93 g/mol
LogP4.76
Rot. Bonds6

About N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide

N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide (PubChem CID 4851888) has the molecular formula C17H18ClFN2O4S2 and a molecular weight of 432.93 g/mol. Its IUPAC name is N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide
PubChem CID4851888
Molecular FormulaC17H18ClFN2O4S2
Molecular Weight432.93 g/mol
Exact Mass432.04
IUPAC NameN-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(SCc2c(F)cccc2Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C17H18ClFN2O4S2/c1-17(2,3)20-27(24,25)11-7-8-16(15(9-11)21(22)23)26-10-12-13(18)5-4-6-14(12)19/h4-9,20H,10H2,1-3H3
InChIKeyJXTBAEDNAZPKGX-UHFFFAOYSA-N
XLogP4.76
TPSA89.31 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500432.93
LogP ≤ 54.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
4-[(2-chloro-6-nitrophenyl)methylsulfanyl]-3-fluoroaniline
CID 63747345
4-chloro-N-[(2-fluoro-6-methoxyphenyl)methyl]-3-nitrobenzenesulfonamide
CID 91608632
1-chloro-3-fluoro-2-[(4-nitrophenyl)sulfanylmethyl]benzene
CID 2826272
4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 167662784
N-[(2-chloro-6-fluorophenyl)methyl]-N-methyl-2-nitrobenzenesulfonamide
CID 18080162
N-tert-butyl-3-nitro-4-[[(1R)-1-phenylethyl]amino]benzenesulfonamide
CID 9186383
N-tert-butyl-4-[(3-fluorophenyl)methyl-methylamino]-3-nitrobenzenesulfonamide
CID 9113670
N-tert-butyl-4-[[(2S)-2-hydroxy-2-phenylethyl]amino]-3-nitrobenzenesulfonamide
CID 9311864
4-chloro-N-(1-hydroxy-2-methylpropan-2-yl)-3-nitrobenzenesulfonamide
CID 43416599
4-(benzylamino)-N-tert-butyl-3-nitrobenzenesulfonamide
CID 9186791
N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide
CID 9195995

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide?
The IUPAC name of N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide (CID 4851888) is N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide.
What is the SMILES notation for N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide?
The canonical SMILES for N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(SCc2c(F)cccc2Cl)c([N+](=O)[O-])c1.
What is the InChIKey of N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide?
The InChIKey is JXTBAEDNAZPKGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H18ClFN2O4S2/c1-17(2,3)20-27(24,25)11-7-8-16(15(9-11)21(22)23)26-10-12-13(18)5-4-6-14(12)19/h4-9,20H,10H2,1-3H3.
What are the key properties of N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide?
N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide has a molecular weight of 432.93 g/mol, XLogP of 4.76, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-4-[(2-chloro-6-fluorophenyl)methylsulfanyl]-3-nitrobenzenesulfonamide is sourced from PubChem (CID 4851888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).