2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate

C17H21Cl2N3O4S — CID 174340957

IUPAC2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate
SMILESCCn1c(CCOC(N)=O)nc(C(C)C)c1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H21Cl2N3O4S/c1-4-22-14(5-6-26-17(20)23)21-15(10(2)3)16(22)27(24,25)13-8-11(18)7-12(19)9-13/h7-10H,4-6H2,1-3H3,(H2,20,23)
InChIKeyCXSXHTRBBJCFDR-UHFFFAOYSA-N
MW434.35 g/mol
LogP3.80
Rot. Bonds7

About 2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate

2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate (PubChem CID 174340957) has the molecular formula C17H21Cl2N3O4S and a molecular weight of 434.35 g/mol. Its IUPAC name is 2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate.

Molecular Properties

Compound Name2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate
PubChem CID174340957
Molecular FormulaC17H21Cl2N3O4S
Molecular Weight434.35 g/mol
Exact Mass433.06
IUPAC Name2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate
SMILESCCn1c(CCOC(N)=O)nc(C(C)C)c1S(=O)(=O)c1cc(Cl)cc(Cl)c1
InChIInChI=1S/C17H21Cl2N3O4S/c1-4-22-14(5-6-26-17(20)23)21-15(10(2)3)16(22)27(24,25)13-8-11(18)7-12(19)9-13/h7-10H,4-6H2,1-3H3,(H2,20,23)
InChIKeyCXSXHTRBBJCFDR-UHFFFAOYSA-N
XLogP3.80
TPSA104.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500434.35
LogP ≤ 53.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
The IUPAC name of 2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate (CID 174340957) is 2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate.
What is the SMILES notation for 2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
The canonical SMILES for 2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate is CCn1c(CCOC(N)=O)nc(C(C)C)c1S(=O)(=O)c1cc(Cl)cc(Cl)c1.
What is the InChIKey of 2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
The InChIKey is CXSXHTRBBJCFDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21Cl2N3O4S/c1-4-22-14(5-6-26-17(20)23)21-15(10(2)3)16(22)27(24,25)13-8-11(18)7-12(19)9-13/h7-10H,4-6H2,1-3H3,(H2,20,23).
What are the key properties of 2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate?
2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate has a molecular weight of 434.35 g/mol, XLogP of 3.80, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(3,5-dichlorophenyl)sulfonyl-1-ethyl-4-propan-2-ylimidazol-2-yl]ethyl carbamate is sourced from PubChem (CID 174340957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).