N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine

C20H25ClN2O4S2 — CID 21006005

IUPACN'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C20H25ClN2O4S2/c1-23(2)19(16-10-6-7-11-17(16)21)12-22-18-13-28(24,25)14-20(18)29(26,27)15-8-4-3-5-9-15/h3-11,18-20,22H,12-14H2,1-2H3/t18-,19?,20-/m0/s1
InChIKeyQUTHJIDWJJISKD-WMEOFMBSSA-N
MW457.02 g/mol
LogP2.17
Rot. Bonds7

About N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine

N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine (PubChem CID 21006005) has the molecular formula C20H25ClN2O4S2 and a molecular weight of 457.02 g/mol. Its IUPAC name is N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
PubChem CID21006005
Molecular FormulaC20H25ClN2O4S2
Molecular Weight457.02 g/mol
Exact Mass456.09
IUPAC NameN'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
SMILESCN(C)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1)c1ccccc1Cl
InChIInChI=1S/C20H25ClN2O4S2/c1-23(2)19(16-10-6-7-11-17(16)21)12-22-18-13-28(24,25)14-20(18)29(26,27)15-8-4-3-5-9-15/h3-11,18-20,22H,12-14H2,1-2H3/t18-,19?,20-/m0/s1
InChIKeyQUTHJIDWJJISKD-WMEOFMBSSA-N
XLogP2.17
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500457.02
LogP ≤ 52.17
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
The IUPAC name of N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine (CID 21006005) is N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine.
What is the SMILES notation for N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
The canonical SMILES for N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine is CN(C)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccccc1)c1ccccc1Cl.
What is the InChIKey of N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
The InChIKey is QUTHJIDWJJISKD-WMEOFMBSSA-N. The full InChI is InChI=1S/C20H25ClN2O4S2/c1-23(2)19(16-10-6-7-11-17(16)21)12-22-18-13-28(24,25)14-20(18)29(26,27)15-8-4-3-5-9-15/h3-11,18-20,22H,12-14H2,1-2H3/t18-,19?,20-/m0/s1.
What are the key properties of N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine?
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine has a molecular weight of 457.02 g/mol, XLogP of 2.17, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine is sourced from PubChem (CID 21006005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).