3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

C12H16ClF3N2O2S — CID 61108989

IUPAC3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(CC(F)(F)F)C(C)C)cc1Cl
InChIInChI=1S/C12H16ClF3N2O2S/c1-7(2)18(6-12(14,15)16)21(19,20)9-4-10(13)8(3)11(17)5-9/h4-5,7H,6,17H2,1-3H3
InChIKeyVLRWZAAIPXZKKM-UHFFFAOYSA-N
MW344.79 g/mol
LogP3.19
Rot. Bonds4

About 3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide

3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61108989) has the molecular formula C12H16ClF3N2O2S and a molecular weight of 344.79 g/mol. Its IUPAC name is 3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61108989
Molecular FormulaC12H16ClF3N2O2S
Molecular Weight344.79 g/mol
Exact Mass344.06
IUPAC Name3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(CC(F)(F)F)C(C)C)cc1Cl
InChIInChI=1S/C12H16ClF3N2O2S/c1-7(2)18(6-12(14,15)16)21(19,20)9-4-10(13)8(3)11(17)5-9/h4-5,7H,6,17H2,1-3H3
InChIKeyVLRWZAAIPXZKKM-UHFFFAOYSA-N
XLogP3.19
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.79
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61108989) is 3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1c(N)cc(S(=O)(=O)N(CC(F)(F)F)C(C)C)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is VLRWZAAIPXZKKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16ClF3N2O2S/c1-7(2)18(6-12(14,15)16)21(19,20)9-4-10(13)8(3)11(17)5-9/h4-5,7H,6,17H2,1-3H3.
What are the key properties of 3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 344.79 g/mol, XLogP of 3.19, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61108989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).