N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine

C21H28N2O4S2 — CID 21006028

IUPACN,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N(C)C)cc1
InChIInChI=1S/C21H28N2O4S2/c1-16-9-11-18(12-10-16)29(26,27)21-15-28(24,25)14-19(21)22-13-20(23(2)3)17-7-5-4-6-8-17/h4-12,19-22H,13-15H2,1-3H3/t19-,20?,21-/m0/s1
InChIKeyPATFKLPIATYYGX-YSTUSHMSSA-N
MW436.60 g/mol
LogP1.83
Rot. Bonds7

About N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine

N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine (PubChem CID 21006028) has the molecular formula C21H28N2O4S2 and a molecular weight of 436.60 g/mol. Its IUPAC name is N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
PubChem CID21006028
Molecular FormulaC21H28N2O4S2
Molecular Weight436.60 g/mol
Exact Mass436.15
IUPAC NameN,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
SMILESCc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N(C)C)cc1
InChIInChI=1S/C21H28N2O4S2/c1-16-9-11-18(12-10-16)29(26,27)21-15-28(24,25)14-19(21)22-13-20(23(2)3)17-7-5-4-6-8-17/h4-12,19-22H,13-15H2,1-3H3/t19-,20?,21-/m0/s1
InChIKeyPATFKLPIATYYGX-YSTUSHMSSA-N
XLogP1.83
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500436.60
LogP ≤ 51.83
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006079
1-(4-ethylphenyl)-N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]ethane-1,2-diamine
CID 21006057
N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006505
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(4-fluorophenyl)-N,N-dimethylethane-1,2-diamine
CID 21005994
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-[4-(dimethylamino)phenyl]-N,N-dimethylethane-1,2-diamine
CID 21005993
1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006098
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041
N,N-diethyl-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006080
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 21006005
(3S,4R)-4-(4-methylphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 21006032
(3R,4S)-N-benzyl-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-amine
CID 124644055
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006687

Frequently Asked Questions

What is the IUPAC name of N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine?
The IUPAC name of N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine (CID 21006028) is N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine.
What is the SMILES notation for N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine?
The canonical SMILES for N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine is Cc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N(C)C)cc1.
What is the InChIKey of N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine?
The InChIKey is PATFKLPIATYYGX-YSTUSHMSSA-N. The full InChI is InChI=1S/C21H28N2O4S2/c1-16-9-11-18(12-10-16)29(26,27)21-15-28(24,25)14-19(21)22-13-20(23(2)3)17-7-5-4-6-8-17/h4-12,19-22H,13-15H2,1-3H3/t19-,20?,21-/m0/s1.
What are the key properties of N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine?
N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine has a molecular weight of 436.60 g/mol, XLogP of 1.83, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine is sourced from PubChem (CID 21006028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).