N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide

C21H21F4NO3S — CID 134955317

IUPACN-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
SMILESCCCCN(C#C[C@](O)(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21F4NO3S/c1-3-4-14-26(30(28,29)19-11-5-16(2)6-12-19)15-13-20(27,21(23,24)25)17-7-9-18(22)10-8-17/h5-12,27H,3-4,14H2,1-2H3/t20-/m0/s1
InChIKeyDNOSGRPGHAPRTK-FQEVSTJZSA-N
MW443.46 g/mol
LogP4.34
Rot. Bonds6

About N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide

N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide (PubChem CID 134955317) has the molecular formula C21H21F4NO3S and a molecular weight of 443.46 g/mol. Its IUPAC name is N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide.

Molecular Properties

Compound NameN-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
PubChem CID134955317
Molecular FormulaC21H21F4NO3S
Molecular Weight443.46 g/mol
Exact Mass443.12
IUPAC NameN-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide
SMILESCCCCN(C#C[C@](O)(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1
InChIInChI=1S/C21H21F4NO3S/c1-3-4-14-26(30(28,29)19-11-5-16(2)6-12-19)15-13-20(27,21(23,24)25)17-7-9-18(22)10-8-17/h5-12,27H,3-4,14H2,1-2H3/t20-/m0/s1
InChIKeyDNOSGRPGHAPRTK-FQEVSTJZSA-N
XLogP4.34
TPSA57.61 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.46
LogP ≤ 54.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'enamine', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide?
The IUPAC name of N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide (CID 134955317) is N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide.
What is the SMILES notation for N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide?
The canonical SMILES for N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide is CCCCN(C#C[C@](O)(c1ccc(F)cc1)C(F)(F)F)S(=O)(=O)c1ccc(C)cc1.
What is the InChIKey of N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide?
The InChIKey is DNOSGRPGHAPRTK-FQEVSTJZSA-N. The full InChI is InChI=1S/C21H21F4NO3S/c1-3-4-14-26(30(28,29)19-11-5-16(2)6-12-19)15-13-20(27,21(23,24)25)17-7-9-18(22)10-8-17/h5-12,27H,3-4,14H2,1-2H3/t20-/m0/s1.
What are the key properties of N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide?
N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide has a molecular weight of 443.46 g/mol, XLogP of 4.34, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-methyl-N-[(3R)-4,4,4-trifluoro-3-(4-fluorophenyl)-3-hydroxybut-1-ynyl]benzenesulfonamide is sourced from PubChem (CID 134955317), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).