4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide

C20H28F2N4O6S2 — CID 167662784

IUPAC4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(N)c(F)c1.CC(C)(C)NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H13FN2O4S.C10H15FN2O2S/c1-10(2,3)12-18(16,17)7-4-5-9(13(14)15)8(11)6-7;1-10(2,3)13-16(14,15)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3;4-6,13H,12H2,1-3H3
InChIKeySENNQRXBLMIBDR-UHFFFAOYSA-N
MW522.60 g/mol
LogP3.30
Rot. Bonds5

About 4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide

4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide (PubChem CID 167662784) has the molecular formula C20H28F2N4O6S2 and a molecular weight of 522.60 g/mol. Its IUPAC name is 4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide.

Molecular Properties

Compound Name4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
PubChem CID167662784
Molecular FormulaC20H28F2N4O6S2
Molecular Weight522.60 g/mol
Exact Mass522.14
IUPAC Name4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
SMILESCC(C)(C)NS(=O)(=O)c1ccc(N)c(F)c1.CC(C)(C)NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1
InChIInChI=1S/C10H13FN2O4S.C10H15FN2O2S/c1-10(2,3)12-18(16,17)7-4-5-9(13(14)15)8(11)6-7;1-10(2,3)13-16(14,15)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3;4-6,13H,12H2,1-3H3
InChIKeySENNQRXBLMIBDR-UHFFFAOYSA-N
XLogP3.30
TPSA161.50 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.60
LogP ≤ 53.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', '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

N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide
CID 82844200
4-amino-3-fluoro-N-(2-methylpentan-2-yl)benzenesulfonamide
CID 113471557
2-amino-N-tert-butyl-5-nitrobenzenesulfonamide
CID 62148445
N-tert-butyl-4-(3,4-difluorophenoxy)-3-nitrobenzenesulfonamide
CID 9195995
N-(2-bromoethyl)-3-fluoro-4-nitrobenzenesulfonamide
CID 82854741
N-tert-butyl-4-fluoro-3-methylbenzenesulfonamide
CID 9267364
3-fluoro-N-(3-hydroxybutyl)-4-nitrobenzenesulfonamide
CID 82854209
N-tert-butyl-5-(ethylamino)-2-nitrobenzenesulfonamide
CID 62149483
2-[(3-fluoro-4-nitrophenyl)sulfonyl-methylamino]-2-methylpropanoic acid
CID 82846414
3-fluoro-4-nitro-N-(pyridin-4-ylmethyl)benzenesulfonamide
CID 82846618
N-[1-(aminomethyl)cyclopentyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844866
N-[(5-amino-1H-pyrazol-4-yl)methyl]-3-fluoro-4-nitrobenzenesulfonamide
CID 82844889

Frequently Asked Questions

What is the IUPAC name of 4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide?
The IUPAC name of 4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide (CID 167662784) is 4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide.
What is the SMILES notation for 4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide?
The canonical SMILES for 4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide is CC(C)(C)NS(=O)(=O)c1ccc(N)c(F)c1.CC(C)(C)NS(=O)(=O)c1ccc([N+](=O)[O-])c(F)c1.
What is the InChIKey of 4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide?
The InChIKey is SENNQRXBLMIBDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13FN2O4S.C10H15FN2O2S/c1-10(2,3)12-18(16,17)7-4-5-9(13(14)15)8(11)6-7;1-10(2,3)13-16(14,15)7-4-5-9(12)8(11)6-7/h4-6,12H,1-3H3;4-6,13H,12H2,1-3H3.
What are the key properties of 4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide?
4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide has a molecular weight of 522.60 g/mol, XLogP of 3.30, 5 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-N-tert-butyl-3-fluorobenzenesulfonamide;N-tert-butyl-3-fluoro-4-nitrobenzenesulfonamide is sourced from PubChem (CID 167662784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).