4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

C23H29F4N3O3S — CID 137446210

IUPAC4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(N(N)CC2CCOCC2)c(F)c1
InChIInChI=1S/C23H29F4N3O3S/c1-16(2)14-30(19-5-3-18(4-6-19)23(25,26)27)34(31,32)20-7-8-22(21(24)13-20)29(28)15-17-9-11-33-12-10-17/h3-8,13,16-17H,9-12,14-15,28H2,1-2H3
InChIKeyJBTAREDUGOVPDP-UHFFFAOYSA-N
MW503.56 g/mol
LogP4.80
Rot. Bonds8

About 4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide

4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (PubChem CID 137446210) has the molecular formula C23H29F4N3O3S and a molecular weight of 503.56 g/mol. Its IUPAC name is 4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
PubChem CID137446210
Molecular FormulaC23H29F4N3O3S
Molecular Weight503.56 g/mol
Exact Mass503.19
IUPAC Name4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide
SMILESCC(C)CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(N(N)CC2CCOCC2)c(F)c1
InChIInChI=1S/C23H29F4N3O3S/c1-16(2)14-30(19-5-3-18(4-6-19)23(25,26)27)34(31,32)20-7-8-22(21(24)13-20)29(28)15-17-9-11-33-12-10-17/h3-8,13,16-17H,9-12,14-15,28H2,1-2H3
InChIKeyJBTAREDUGOVPDP-UHFFFAOYSA-N
XLogP4.80
TPSA75.87 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500503.56
LogP ≤ 54.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

3,4-difluoro-N-methyl-N-(oxan-4-ylmethyl)benzenesulfonamide
CID 91905238
N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-N-[4-(trifluoromethoxy)phenyl]indazole-5-sulfonamide
CID 121427187
N-(2-methylpropyl)-N-[4-[2,2,2-trifluoro-1-hydroxy-1-[3-(trifluoromethyl)phenyl]ethyl]phenyl]benzenesulfonamide
CID 89297581
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(methylsulfonimidoyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 121429520
N-(2-methylpropyl)-2-(oxan-4-ylmethyl)-N-[2-(trifluoromethyl)phenyl]indazole-5-sulfonamide
CID 162575909
N-(2-fluoro-6-methylphenyl)-N-(2-methylpropyl)-2-(oxan-4-ylmethyl)indazole-5-sulfonamide
CID 121427103
N-(4-ethylphenyl)-4-hydrazinyl-N-(2-methylpropyl)-3-[1-(oxan-4-ylmethoxy)propyl]benzenesulfonamide
CID 138741421
N-(4-ethylphenyl)-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-2-oxo-1,3-benzothiazole-6-sulfonamide
CID 135134029
4-[[(Z)-ethylideneamino]-(oxolan-3-ylmethyl)amino]-N-(4-ethylphenyl)-N-(2-methylpropyl)benzenesulfonamide
CID 137446211
N-(4-ethylphenyl)-2,2-dimethyl-N-(2-methylpropyl)-3-(oxan-4-ylmethyl)-1-oxo-1,3-benzothiazole-6-sulfonamide
CID 121429420
4-amino-N-cyclopropyl-3-fluoro-N-(2-methylpropyl)benzenesulfonamide
CID 82844706
3-(N,S-dimethylsulfinimidoyl)-N-(4-ethylphenyl)-N-(2-methylpropyl)-4-(oxan-4-ylmethoxy)benzenesulfonamide
CID 137445853

Frequently Asked Questions

What is the IUPAC name of 4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The IUPAC name of 4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide (CID 137446210) is 4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The canonical SMILES for 4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is CC(C)CN(c1ccc(C(F)(F)F)cc1)S(=O)(=O)c1ccc(N(N)CC2CCOCC2)c(F)c1.
What is the InChIKey of 4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
The InChIKey is JBTAREDUGOVPDP-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29F4N3O3S/c1-16(2)14-30(19-5-3-18(4-6-19)23(25,26)27)34(31,32)20-7-8-22(21(24)13-20)29(28)15-17-9-11-33-12-10-17/h3-8,13,16-17H,9-12,14-15,28H2,1-2H3.
What are the key properties of 4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide?
4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide has a molecular weight of 503.56 g/mol, XLogP of 4.80, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[amino(oxan-4-ylmethyl)amino]-3-fluoro-N-(2-methylpropyl)-N-[4-(trifluoromethyl)phenyl]benzenesulfonamide is sourced from PubChem (CID 137446210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).