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

C11H14ClF3N2O3S — CID 61140653

IUPAC3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(CCO)CC(F)(F)F)cc1Cl
InChIInChI=1S/C11H14ClF3N2O3S/c1-7-9(12)4-8(5-10(7)16)21(19,20)17(2-3-18)6-11(13,14)15/h4-5,18H,2-3,6,16H2,1H3
InChIKeyMDRMWPMAIZNACK-UHFFFAOYSA-N
MW346.76 g/mol
LogP1.78
Rot. Bonds5

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

3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (PubChem CID 61140653) has the molecular formula C11H14ClF3N2O3S and a molecular weight of 346.76 g/mol. Its IUPAC name is 3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.

Molecular Properties

Compound Name3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
PubChem CID61140653
Molecular FormulaC11H14ClF3N2O3S
Molecular Weight346.76 g/mol
Exact Mass346.04
IUPAC Name3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
SMILESCc1c(N)cc(S(=O)(=O)N(CCO)CC(F)(F)F)cc1Cl
InChIInChI=1S/C11H14ClF3N2O3S/c1-7-9(12)4-8(5-10(7)16)21(19,20)17(2-3-18)6-11(13,14)15/h4-5,18H,2-3,6,16H2,1H3
InChIKeyMDRMWPMAIZNACK-UHFFFAOYSA-N
XLogP1.78
TPSA83.63 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.76
LogP ≤ 51.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The IUPAC name of 3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide (CID 61140653) is 3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide.
What is the SMILES notation for 3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The canonical SMILES for 3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is Cc1c(N)cc(S(=O)(=O)N(CCO)CC(F)(F)F)cc1Cl.
What is the InChIKey of 3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
The InChIKey is MDRMWPMAIZNACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14ClF3N2O3S/c1-7-9(12)4-8(5-10(7)16)21(19,20)17(2-3-18)6-11(13,14)15/h4-5,18H,2-3,6,16H2,1H3.
What are the key properties of 3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide?
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide has a molecular weight of 346.76 g/mol, XLogP of 1.78, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide is sourced from PubChem (CID 61140653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).