N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide

C21H25Cl2N3O5S — CID 162644465

IUPACN-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide
SMILESCOc1ccc(Oc2c(Cl)ccc(CNC(=O)C3CN(S(N)(=O)=O)C3)c2Cl)cc1C(C)C
InChIInChI=1S/C21H25Cl2N3O5S/c1-12(2)16-8-15(5-7-18(16)30-3)31-20-17(22)6-4-13(19(20)23)9-25-21(27)14-10-26(11-14)32(24,28)29/h4-8,12,14H,9-11H2,1-3H3,(H,25,27)(H2,24,28,29)
InChIKeyFOECKCYOBGEIRW-UHFFFAOYSA-N
MW502.42 g/mol
LogP3.67
Rot. Bonds8

About N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide

N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide (PubChem CID 162644465) has the molecular formula C21H25Cl2N3O5S and a molecular weight of 502.42 g/mol. Its IUPAC name is N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide.

Molecular Properties

Compound NameN-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide
PubChem CID162644465
Molecular FormulaC21H25Cl2N3O5S
Molecular Weight502.42 g/mol
Exact Mass501.09
IUPAC NameN-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide
SMILESCOc1ccc(Oc2c(Cl)ccc(CNC(=O)C3CN(S(N)(=O)=O)C3)c2Cl)cc1C(C)C
InChIInChI=1S/C21H25Cl2N3O5S/c1-12(2)16-8-15(5-7-18(16)30-3)31-20-17(22)6-4-13(19(20)23)9-25-21(27)14-10-26(11-14)32(24,28)29/h4-8,12,14H,9-11H2,1-3H3,(H,25,27)(H2,24,28,29)
InChIKeyFOECKCYOBGEIRW-UHFFFAOYSA-N
XLogP3.67
TPSA110.96 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500502.42
LogP ≤ 53.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide?
The IUPAC name of N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide (CID 162644465) is N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide.
What is the SMILES notation for N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide?
The canonical SMILES for N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide is COc1ccc(Oc2c(Cl)ccc(CNC(=O)C3CN(S(N)(=O)=O)C3)c2Cl)cc1C(C)C.
What is the InChIKey of N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide?
The InChIKey is FOECKCYOBGEIRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H25Cl2N3O5S/c1-12(2)16-8-15(5-7-18(16)30-3)31-20-17(22)6-4-13(19(20)23)9-25-21(27)14-10-26(11-14)32(24,28)29/h4-8,12,14H,9-11H2,1-3H3,(H,25,27)(H2,24,28,29).
What are the key properties of N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide?
N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide has a molecular weight of 502.42 g/mol, XLogP of 3.67, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2,4-dichloro-3-(4-methoxy-3-propan-2-ylphenoxy)phenyl]methyl]-1-sulfamoylazetidine-3-carboxamide is sourced from PubChem (CID 162644465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).