N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine

C17H28N2O5S2 — CID 39775622

IUPACN-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCN(C)C
InChIInChI=1S/C17H28N2O5S2/c1-12-8-15(24-5)16(9-13(12)2)26(22,23)17-11-25(20,21)10-14(17)18-6-7-19(3)4/h8-9,14,17-18H,6-7,10-11H2,1-5H3/t14-,17-/m0/s1
InChIKeyQZWCPKQWBPYSFY-YOEHRIQHSA-N
MW404.55 g/mol
LogP0.40
Rot. Bonds7

About N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine

N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine (PubChem CID 39775622) has the molecular formula C17H28N2O5S2 and a molecular weight of 404.55 g/mol. Its IUPAC name is N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine.

Molecular Properties

Compound NameN-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
PubChem CID39775622
Molecular FormulaC17H28N2O5S2
Molecular Weight404.55 g/mol
Exact Mass404.14
IUPAC NameN-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine
SMILESCOc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCN(C)C
InChIInChI=1S/C17H28N2O5S2/c1-12-8-15(24-5)16(9-13(12)2)26(22,23)17-11-25(20,21)10-14(17)18-6-7-19(3)4/h8-9,14,17-18H,6-7,10-11H2,1-5H3/t14-,17-/m0/s1
InChIKeyQZWCPKQWBPYSFY-YOEHRIQHSA-N
XLogP0.40
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500404.55
LogP ≤ 50.40
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine?
The IUPAC name of N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine (CID 39775622) is N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine.
What is the SMILES notation for N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine?
The canonical SMILES for N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine is COc1cc(C)c(C)cc1S(=O)(=O)[C@H]1CS(=O)(=O)C[C@@H]1NCCN(C)C.
What is the InChIKey of N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine?
The InChIKey is QZWCPKQWBPYSFY-YOEHRIQHSA-N. The full InChI is InChI=1S/C17H28N2O5S2/c1-12-8-15(24-5)16(9-13(12)2)26(22,23)17-11-25(20,21)10-14(17)18-6-7-19(3)4/h8-9,14,17-18H,6-7,10-11H2,1-5H3/t14-,17-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine?
N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine has a molecular weight of 404.55 g/mol, XLogP of 0.40, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylethane-1,2-diamine is sourced from PubChem (CID 39775622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).