N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine

C23H32N2O5S2 — CID 21006505

IUPACN'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N(C)C)cc1
InChIInChI=1S/C23H32N2O5S2/c1-17(2)30-19-10-12-20(13-11-19)32(28,29)23-16-31(26,27)15-21(23)24-14-22(25(3)4)18-8-6-5-7-9-18/h5-13,17,21-24H,14-16H2,1-4H3/t21-,22?,23-/m0/s1
InChIKeyFWPZVLNNNYLDEI-LIMDNCRJSA-N
MW480.65 g/mol
LogP2.31
Rot. Bonds9

About N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine

N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine (PubChem CID 21006505) has the molecular formula C23H32N2O5S2 and a molecular weight of 480.65 g/mol. Its IUPAC name is N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
PubChem CID21006505
Molecular FormulaC23H32N2O5S2
Molecular Weight480.65 g/mol
Exact Mass480.18
IUPAC NameN'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
SMILESCC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N(C)C)cc1
InChIInChI=1S/C23H32N2O5S2/c1-17(2)30-19-10-12-20(13-11-19)32(28,29)23-16-31(26,27)15-21(23)24-14-22(25(3)4)18-8-6-5-7-9-18/h5-13,17,21-24H,14-16H2,1-4H3/t21-,22?,23-/m0/s1
InChIKeyFWPZVLNNNYLDEI-LIMDNCRJSA-N
XLogP2.31
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.65
LogP ≤ 52.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006028
N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006079
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
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
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)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006687
N,N-diethyl-N'-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006521
(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine
CID 39775214
(3R,4S)-4-(4-methylphenyl)sulfonyl-N-(2-methylpropyl)-1,1-dioxothiolan-3-amine
CID 124644041

Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine?
The IUPAC name of N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine (CID 21006505) is N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine.
What is the SMILES notation for N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine?
The canonical SMILES for N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine is CC(C)Oc1ccc(S(=O)(=O)[C@H]2CS(=O)(=O)C[C@@H]2NCC(c2ccccc2)N(C)C)cc1.
What is the InChIKey of N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine?
The InChIKey is FWPZVLNNNYLDEI-LIMDNCRJSA-N. The full InChI is InChI=1S/C23H32N2O5S2/c1-17(2)30-19-10-12-20(13-11-19)32(28,29)23-16-31(26,27)15-21(23)24-14-22(25(3)4)18-8-6-5-7-9-18/h5-13,17,21-24H,14-16H2,1-4H3/t21-,22?,23-/m0/s1.
What are the key properties of N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine?
N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine has a molecular weight of 480.65 g/mol, XLogP of 2.31, 9 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine is sourced from PubChem (CID 21006505), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).