N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide

C17H22N2O3S — CID 90581543

IUPACN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC(O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C17H22N2O3S/c1-13-5-4-6-16(11-13)23(21,22)18-12-17(20)14-7-9-15(10-8-14)19(2)3/h4-11,17-18,20H,12H2,1-3H3
InChIKeyHGCKQBMMCXNGEC-UHFFFAOYSA-N
MW334.44 g/mol
LogP2.07
Rot. Bonds6

About N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide

N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide (PubChem CID 90581543) has the molecular formula C17H22N2O3S and a molecular weight of 334.44 g/mol. Its IUPAC name is N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide
PubChem CID90581543
Molecular FormulaC17H22N2O3S
Molecular Weight334.44 g/mol
Exact Mass334.14
IUPAC NameN-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide
SMILESCc1cccc(S(=O)(=O)NCC(O)c2ccc(N(C)C)cc2)c1
InChIInChI=1S/C17H22N2O3S/c1-13-5-4-6-16(11-13)23(21,22)18-12-17(20)14-7-9-15(10-8-14)19(2)3/h4-11,17-18,20H,12H2,1-3H3
InChIKeyHGCKQBMMCXNGEC-UHFFFAOYSA-N
XLogP2.07
TPSA69.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500334.44
LogP ≤ 52.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 71803721
N-(2-hydroxybutyl)-3-methylbenzenesulfonamide
CID 5018849
N-[(2S)-2-hydroxy-2-naphthalen-1-ylethyl]-3-methylbenzenesulfonamide
CID 95367209
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-2-(3-methylphenyl)acetamide
CID 90581416
N-[(2R)-2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-fluorobenzenesulfonamide
CID 7497842
N-(2-chloropropyl)-3-methylbenzenesulfonamide
CID 65033837
N-[4-[4-(dimethylamino)anilino]phenyl]-3-methylbenzenesulfonamide
CID 112988717
1-(4-methylphenyl)-2-(3-methylphenyl)sulfonylethanol
CID 106585286
N-[2-hydroxy-2-[4-(trifluoromethyl)phenyl]ethyl]-3-(trifluoromethyl)benzenesulfonamide
CID 90534857
3-acetyl-N-[2-(4-chlorophenyl)-2-hydroxyethyl]benzenesulfonamide
CID 110663554
N-[2-hydroxy-2-(1-methylindol-3-yl)ethyl]-3-methylbenzenesulfonamide
CID 90535146
N-[2-(dimethylamino)-2-[4-(dimethylamino)phenyl]ethyl]-3-nitrobenzenesulfonamide
CID 43956490

Frequently Asked Questions

What is the IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide?
The IUPAC name of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide (CID 90581543) is N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide?
The canonical SMILES for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide is Cc1cccc(S(=O)(=O)NCC(O)c2ccc(N(C)C)cc2)c1.
What is the InChIKey of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide?
The InChIKey is HGCKQBMMCXNGEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H22N2O3S/c1-13-5-4-6-16(11-13)23(21,22)18-12-17(20)14-7-9-15(10-8-14)19(2)3/h4-11,17-18,20H,12H2,1-3H3.
What are the key properties of N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide?
N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide has a molecular weight of 334.44 g/mol, XLogP of 2.07, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[4-(dimethylamino)phenyl]-2-hydroxyethyl]-3-methylbenzenesulfonamide is sourced from PubChem (CID 90581543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).