N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide

C20H11ClN2O7S2 — CID 18560654

IUPACN-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H11ClN2O7S2/c21-13-3-8-16(9-4-13)32(28,29)22(15-7-10-17-18(11-15)31-20(25)30-17)19(24)12-1-5-14(6-2-12)23(26)27/h1-11H
InChIKeyVYCUGLQWXSZIRJ-UHFFFAOYSA-N
MW490.90 g/mol
LogP4.45
Rot. Bonds5

About N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide

N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide (PubChem CID 18560654) has the molecular formula C20H11ClN2O7S2 and a molecular weight of 490.90 g/mol. Its IUPAC name is N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide.

Molecular Properties

Compound NameN-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
PubChem CID18560654
Molecular FormulaC20H11ClN2O7S2
Molecular Weight490.90 g/mol
Exact Mass489.97
IUPAC NameN-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
SMILESO=C(c1ccc([N+](=O)[O-])cc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)cc1
InChIInChI=1S/C20H11ClN2O7S2/c21-13-3-8-16(9-4-13)32(28,29)22(15-7-10-17-18(11-15)31-20(25)30-17)19(24)12-1-5-14(6-2-12)23(26)27/h1-11H
InChIKeyVYCUGLQWXSZIRJ-UHFFFAOYSA-N
XLogP4.45
TPSA127.80 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds5
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500490.90
LogP ≤ 54.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'thio_carbonate_A(15)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-(4-methylphenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 3469254
N-(4-chlorophenyl)sulfonyl-4-methoxy-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide
CID 5051207
N-(4-chlorophenyl)sulfonyl-4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide
CID 23746358
N-(4-chlorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)butanamide
CID 3311047
N-(4-chlorophenyl)sulfonyl-N-(4-methoxyphenyl)-4-nitrobenzamide
CID 2907624
N-(4-fluorophenyl)sulfonyl-N-(2-oxo-1,3-benzoxathiol-5-yl)acetamide
CID 1094874
4-nitro-N-(4-propan-2-ylphenyl)sulfonyl-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)benzamide
CID 23880591
N-(4-bromophenyl)sulfonyl-2-methyl-N-(2-oxo-1,3-benzoxathiol-5-yl)propanamide
CID 3655906
ethyl 5-[(4-fluorophenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 23917561
ethyl 5-[(4-ethylphenyl)sulfonyl-(4-nitrobenzoyl)amino]-2-methyl-1-benzofuran-3-carboxylate
CID 15998902
4-nitro-N-(6,7,8,9-tetrahydrodibenzofuran-2-yl)-N-(2,4,5-trimethylphenyl)sulfonylbenzamide
CID 23829125
4-chloro-N-[4-[(4-chlorobenzoyl)-naphthalen-2-ylsulfonylamino]phenyl]-N-naphthalen-2-ylsulfonylbenzamide
CID 3436129

Frequently Asked Questions

What is the IUPAC name of N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The IUPAC name of N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide (CID 18560654) is N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide.
What is the SMILES notation for N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The canonical SMILES for N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide is O=C(c1ccc([N+](=O)[O-])cc1)N(c1ccc2oc(=O)sc2c1)S(=O)(=O)c1ccc(Cl)cc1.
What is the InChIKey of N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
The InChIKey is VYCUGLQWXSZIRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H11ClN2O7S2/c21-13-3-8-16(9-4-13)32(28,29)22(15-7-10-17-18(11-15)31-20(25)30-17)19(24)12-1-5-14(6-2-12)23(26)27/h1-11H.
What are the key properties of N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide?
N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide has a molecular weight of 490.90 g/mol, XLogP of 4.45, 5 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-(4-chlorophenyl)sulfonyl-4-nitro-N-(2-oxo-1,3-benzoxathiol-5-yl)benzamide is sourced from PubChem (CID 18560654), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).