N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide

C19H19ClF2N2O5S — CID 118230162

IUPACN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide
SMILESCOC1COCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1
InChIInChI=1S/C19H19ClF2N2O5S/c1-28-14-10-24(6-7-29-11-14)30(26,27)18-8-12(2-4-17(18)22)19(25)23-13-3-5-16(21)15(20)9-13/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,23,25)
InChIKeyDTULVDSOKGUXGW-UHFFFAOYSA-N
MW460.89 g/mol
LogP2.91
Rot. Bonds5

About N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide

N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide (PubChem CID 118230162) has the molecular formula C19H19ClF2N2O5S and a molecular weight of 460.89 g/mol. Its IUPAC name is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide.

Molecular Properties

Compound NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide
PubChem CID118230162
Molecular FormulaC19H19ClF2N2O5S
Molecular Weight460.89 g/mol
Exact Mass460.07
IUPAC NameN-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide
SMILESCOC1COCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1
InChIInChI=1S/C19H19ClF2N2O5S/c1-28-14-10-24(6-7-29-11-14)30(26,27)18-8-12(2-4-17(18)22)19(25)23-13-3-5-16(21)15(20)9-13/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,23,25)
InChIKeyDTULVDSOKGUXGW-UHFFFAOYSA-N
XLogP2.91
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500460.89
LogP ≤ 52.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide?
The IUPAC name of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide (CID 118230162) is N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide.
What is the SMILES notation for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide?
The canonical SMILES for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide is COC1COCCN(S(=O)(=O)c2cc(C(=O)Nc3ccc(F)c(Cl)c3)ccc2F)C1.
What is the InChIKey of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide?
The InChIKey is DTULVDSOKGUXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClF2N2O5S/c1-28-14-10-24(6-7-29-11-14)30(26,27)18-8-12(2-4-17(18)22)19(25)23-13-3-5-16(21)15(20)9-13/h2-5,8-9,14H,6-7,10-11H2,1H3,(H,23,25).
What are the key properties of N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide?
N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide has a molecular weight of 460.89 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-chloro-4-fluorophenyl)-4-fluoro-3-[(6-methoxy-1,4-oxazepan-4-yl)sulfonyl]benzamide is sourced from PubChem (CID 118230162), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).