4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline

C19H26N2O2S — CID 52904798

IUPAC4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline
SMILESCC(C)c1ccc(S(=O)(=O)[C@@H](CN)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H26N2O2S/c1-14(2)15-7-11-18(12-8-15)24(22,23)19(13-20)16-5-9-17(10-6-16)21(3)4/h5-12,14,19H,13,20H2,1-4H3/t19-/m0/s1
InChIKeyQJGSMZSQYUGKTF-IBGZPJMESA-N
MW346.50 g/mol
LogP3.35
Rot. Bonds6

About 4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline

4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline (PubChem CID 52904798) has the molecular formula C19H26N2O2S and a molecular weight of 346.50 g/mol. Its IUPAC name is 4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline.

Molecular Properties

Compound Name4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline
PubChem CID52904798
Molecular FormulaC19H26N2O2S
Molecular Weight346.50 g/mol
Exact Mass346.17
IUPAC Name4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline
SMILESCC(C)c1ccc(S(=O)(=O)[C@@H](CN)c2ccc(N(C)C)cc2)cc1
InChIInChI=1S/C19H26N2O2S/c1-14(2)15-7-11-18(12-8-15)24(22,23)19(13-20)16-5-9-17(10-6-16)21(3)4/h5-12,14,19H,13,20H2,1-4H3/t19-/m0/s1
InChIKeyQJGSMZSQYUGKTF-IBGZPJMESA-N
XLogP3.35
TPSA63.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.50
LogP ≤ 53.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[2-[[4-(Dimethylamino)phenyl]methylamino]ethyl]benzenesulfonamide
CID 4723880
N-[2,2-bis(benzenesulfonyl)ethenyl]-4-methylaniline
CID 2142011
N-[4-[2-[2-[4-(methanesulfonamido)phenyl]sulfanylethyl-methylamino]ethyl]phenyl]methanesulfonamide
CID 14645106
2-(benzenesulfonyl)-N-methyl-5-phenylaniline
CID 68014793
N-[[4-(diethylamino)phenyl]methyl]-N-(4-methylphenyl)-4-propan-2-ylbenzenesulfonamide
CID 71584412
1-[4-[[Benzyl(propyl)amino]methyl]phenyl]-3-[(4-ethylsulfonylphenyl)methyl]urea
CID 141738525
4-[[benzyl(propyl)amino]methyl]-N-[2-(4-ethylsulfonylphenyl)ethyl]aniline
CID 141738532
1-[2-(4-Methylphenyl)sulfonylethyl]-4-phenylpiperazine
CID 674306
4-[(4-Tert-butylphenyl)sulfonylmethylamino]benzenesulfonamide
CID 44408881
4-[2-(4-Tert-butylphenyl)sulfonylethylamino]benzenesulfonamide
CID 44408887
N-benzyl-N-[[4-(diethylamino)phenyl]methyl]-4-propan-2-ylbenzenesulfonamide
CID 71623227
N-[[4-(diethylamino)phenyl]methyl]-4-methyl-N-prop-2-enylbenzenesulfonamide
CID 71624179

Frequently Asked Questions

What is the IUPAC name of 4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline?
The IUPAC name of 4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline (CID 52904798) is 4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline.
What is the SMILES notation for 4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline?
The canonical SMILES for 4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline is CC(C)c1ccc(S(=O)(=O)[C@@H](CN)c2ccc(N(C)C)cc2)cc1.
What is the InChIKey of 4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline?
The InChIKey is QJGSMZSQYUGKTF-IBGZPJMESA-N. The full InChI is InChI=1S/C19H26N2O2S/c1-14(2)15-7-11-18(12-8-15)24(22,23)19(13-20)16-5-9-17(10-6-16)21(3)4/h5-12,14,19H,13,20H2,1-4H3/t19-/m0/s1.
What are the key properties of 4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline?
4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline has a molecular weight of 346.50 g/mol, XLogP of 3.35, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(1R)-2-amino-1-(4-propan-2-ylphenyl)sulfonylethyl]-N,N-dimethylaniline is sourced from PubChem (CID 52904798), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).