2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol

C13H20ClN3O3S — CID 43501308

IUPAC2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
SMILESCc1c(N)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1Cl
InChIInChI=1S/C13H20ClN3O3S/c1-10-12(14)8-11(9-13(10)15)21(19,20)17-4-2-16(3-5-17)6-7-18/h8-9,18H,2-7,15H2,1H3
InChIKeyANAKKRSDXWPQRT-UHFFFAOYSA-N
MW333.84 g/mol
LogP0.53
Rot. Bonds4

About 2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol

2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol (PubChem CID 43501308) has the molecular formula C13H20ClN3O3S and a molecular weight of 333.84 g/mol. Its IUPAC name is 2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol.

Molecular Properties

Compound Name2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
PubChem CID43501308
Molecular FormulaC13H20ClN3O3S
Molecular Weight333.84 g/mol
Exact Mass333.09
IUPAC Name2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
SMILESCc1c(N)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1Cl
InChIInChI=1S/C13H20ClN3O3S/c1-10-12(14)8-11(9-13(10)15)21(19,20)17-4-2-16(3-5-17)6-7-18/h8-9,18H,2-7,15H2,1H3
InChIKeyANAKKRSDXWPQRT-UHFFFAOYSA-N
XLogP0.53
TPSA86.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.84
LogP ≤ 50.53
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[4-(5-Amino-3-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 43501287
3-amino-5-chloro-4-methyl-N-propyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61107358
3-amino-5-chloro-4-methyl-N-propan-2-yl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61108989
3-amino-5-chloro-N-(2-hydroxyethyl)-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61140653
3-amino-5-chloro-N-ethyl-4-methyl-N-(2,2,2-trifluoroethyl)benzenesulfonamide
CID 61603138
2-[4-(5-Amino-2-fluoro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol
CID 64192422
2-[4-(3-Amino-5-chloro-2-fluorophenyl)sulfonylpiperazin-1-yl]ethanol
CID 103050575
3-amino-5-chloro-4-methyl-N-(3,3,3-trifluoro-2-hydroxypropyl)benzenesulfonamide
CID 105641732
3-amino-5-chloro-N-(3,3-difluoro-2-hydroxypropyl)-4-methylbenzenesulfonamide
CID 105641934
3-amino-5-chloro-N-(2,2-difluoro-3-hydroxypropyl)-4-methylbenzenesulfonamide
CID 106165807
3-amino-5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-4-methylbenzenesulfonamide
CID 107478010
3-amino-5-chloro-N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-2-methylbenzenesulfonamide
CID 107478063

Frequently Asked Questions

What is the IUPAC name of 2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
The IUPAC name of 2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol (CID 43501308) is 2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol.
What is the SMILES notation for 2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
The canonical SMILES for 2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol is Cc1c(N)cc(S(=O)(=O)N2CCN(CCO)CC2)cc1Cl.
What is the InChIKey of 2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
The InChIKey is ANAKKRSDXWPQRT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20ClN3O3S/c1-10-12(14)8-11(9-13(10)15)21(19,20)17-4-2-16(3-5-17)6-7-18/h8-9,18H,2-7,15H2,1H3.
What are the key properties of 2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol?
2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol has a molecular weight of 333.84 g/mol, XLogP of 0.53, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(3-amino-5-chloro-4-methylphenyl)sulfonylpiperazin-1-yl]ethanol is sourced from PubChem (CID 43501308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).