2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide

C23H20Cl3N3O5S — CID 90117967

IUPAC2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2ccccc2Cl)c1)c1ccc(N2CCOCS2(O)O)cc1Cl
InChIInChI=1S/C23H20Cl3N3O5S/c24-18-4-2-1-3-16(18)23(31)28-21-11-14(5-8-19(21)25)27-22(30)17-7-6-15(12-20(17)26)29-9-10-34-13-35(29,32)33/h1-8,11-12,32-33H,9-10,13H2,(H,27,30)(H,28,31)
InChIKeyDUTBIHSEBXWLDM-UHFFFAOYSA-N
MW556.86 g/mol
LogP6.61
Rot. Bonds5

About 2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide

2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide (PubChem CID 90117967) has the molecular formula C23H20Cl3N3O5S and a molecular weight of 556.86 g/mol. Its IUPAC name is 2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide.

Molecular Properties

Compound Name2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
PubChem CID90117967
Molecular FormulaC23H20Cl3N3O5S
Molecular Weight556.86 g/mol
Exact Mass555.02
IUPAC Name2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
SMILESO=C(Nc1ccc(Cl)c(NC(=O)c2ccccc2Cl)c1)c1ccc(N2CCOCS2(O)O)cc1Cl
InChIInChI=1S/C23H20Cl3N3O5S/c24-18-4-2-1-3-16(18)23(31)28-21-11-14(5-8-19(21)25)27-22(30)17-7-6-15(12-20(17)26)29-9-10-34-13-35(29,32)33/h1-8,11-12,32-33H,9-10,13H2,(H,27,30)(H,28,31)
InChIKeyDUTBIHSEBXWLDM-UHFFFAOYSA-N
XLogP6.61
TPSA111.13 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.86
LogP ≤ 56.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

2-chloro-N-(4-chloro-3-isoquinolin-1-ylphenyl)-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide
CID 90118058
2-chloro-N-(4-chloro-3-methylphenyl)-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 118463251
2-chloro-N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-pyrrolidin-1-ylbenzamide
CID 148620198
N-[2-chloro-5-[[4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzoyl]amino]phenyl]-3-fluorobenzamide
CID 118463080
N-(3-benzamido-4-chlorophenyl)-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130358
N-(3-benzamido-4-chlorophenyl)-4-(1,1-dioxothiazetidin-2-yl)-2-methylbenzamide
CID 90129924
2-chloro-N-[4-chloro-3-(4-methyl-3,4-dihydropyridin-2-yl)phenyl]-4-(3,3-dioxo-1,3,4-oxathiazinan-4-yl)benzamide
CID 90130193
N-(2-chloro-5-morpholin-4-ylphenyl)-2-methylbenzamide
CID 110362732
2-chloro-N-(4-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685757
2-chloro-N-(3-chlorophenyl)-4-(1,1-dioxothiazinan-2-yl)benzamide
CID 7685766
N-[4-chloro-3-[(3-chlorobenzoyl)amino]phenyl]-4-(4,4-dioxo-1,4,3-oxathiazinan-3-yl)-2-methylbenzamide
CID 90130329
2-chloro-N-(2-morpholin-4-yl-5-pyrrolidin-1-ylphenyl)benzamide
CID 110400474

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
The IUPAC name of 2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide (CID 90117967) is 2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide.
What is the SMILES notation for 2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
The canonical SMILES for 2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide is O=C(Nc1ccc(Cl)c(NC(=O)c2ccccc2Cl)c1)c1ccc(N2CCOCS2(O)O)cc1Cl.
What is the InChIKey of 2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
The InChIKey is DUTBIHSEBXWLDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H20Cl3N3O5S/c24-18-4-2-1-3-16(18)23(31)28-21-11-14(5-8-19(21)25)27-22(30)17-7-6-15(12-20(17)26)29-9-10-34-13-35(29,32)33/h1-8,11-12,32-33H,9-10,13H2,(H,27,30)(H,28,31).
What are the key properties of 2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide?
2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide has a molecular weight of 556.86 g/mol, XLogP of 6.61, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[4-chloro-3-[(2-chlorobenzoyl)amino]phenyl]-4-(3,3-dihydroxy-1,3,4-oxathiazinan-4-yl)benzamide is sourced from PubChem (CID 90117967), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).