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

C23H31FN2O5S2 — CID 21006586

IUPAC1-(4-fluorophenyl)-N'-[(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]1NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C23H31FN2O5S2/c1-15-10-21(31-5)22(11-16(15)2)33(29,30)23-14-32(27,28)13-19(23)25-12-20(26(3)4)17-6-8-18(24)9-7-17/h6-11,19-20,23,25H,12-14H2,1-5H3/t19-,20?,23-/m0/s1
InChIKeyHYAAMTNMXRPEBN-OKVILHKKSA-N
MW498.64 g/mol
LogP2.28
Rot. Bonds8

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

1-(4-fluorophenyl)-N'-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine (PubChem CID 21006586) has the molecular formula C23H31FN2O5S2 and a molecular weight of 498.64 g/mol. Its IUPAC name is 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine.

Molecular Properties

Compound Name1-(4-fluorophenyl)-N'-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
PubChem CID21006586
Molecular FormulaC23H31FN2O5S2
Molecular Weight498.64 g/mol
Exact Mass498.17
IUPAC Name1-(4-fluorophenyl)-N'-[(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]1NCC(c1ccc(F)cc1)N(C)C
InChIInChI=1S/C23H31FN2O5S2/c1-15-10-21(31-5)22(11-16(15)2)33(29,30)23-14-32(27,28)13-19(23)25-12-20(26(3)4)17-6-8-18(24)9-7-17/h6-11,19-20,23,25H,12-14H2,1-5H3/t19-,20?,23-/m0/s1
InChIKeyHYAAMTNMXRPEBN-OKVILHKKSA-N
XLogP2.28
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.64
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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

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Frequently Asked Questions

What is the IUPAC name of 1-(4-fluorophenyl)-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 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine (CID 21006586) is 1-(4-fluorophenyl)-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 1-(4-fluorophenyl)-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 1-(4-fluorophenyl)-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]1NCC(c1ccc(F)cc1)N(C)C.
What is the InChIKey of 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine?
The InChIKey is HYAAMTNMXRPEBN-OKVILHKKSA-N. The full InChI is InChI=1S/C23H31FN2O5S2/c1-15-10-21(31-5)22(11-16(15)2)33(29,30)23-14-32(27,28)13-19(23)25-12-20(26(3)4)17-6-8-18(24)9-7-17/h6-11,19-20,23,25H,12-14H2,1-5H3/t19-,20?,23-/m0/s1.
What are the key properties of 1-(4-fluorophenyl)-N'-[(3S,4R)-4-(2-methoxy-4,5-dimethylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine?
1-(4-fluorophenyl)-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 498.64 g/mol, XLogP of 2.28, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-fluorophenyl)-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 21006586), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).