4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide

C23H31N3O6S2 — CID 20629618

IUPAC4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide
SMILESCC1CN(S(=O)(=O)c2cccc(NC(=O)c3ccc(NS(=O)(=O)C(C)(C)C)cc3)c2)CC(C)O1
InChIInChI=1S/C23H31N3O6S2/c1-16-14-26(15-17(2)32-16)33(28,29)21-8-6-7-20(13-21)24-22(27)18-9-11-19(12-10-18)25-34(30,31)23(3,4)5/h6-13,16-17,25H,14-15H2,1-5H3,(H,24,27)
InChIKeyHWSZCIGSXDFANH-UHFFFAOYSA-N
MW509.65 g/mol
LogP3.28
Rot. Bonds6

About 4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide

4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide (PubChem CID 20629618) has the molecular formula C23H31N3O6S2 and a molecular weight of 509.65 g/mol. Its IUPAC name is 4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide.

Molecular Properties

Compound Name4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide
PubChem CID20629618
Molecular FormulaC23H31N3O6S2
Molecular Weight509.65 g/mol
Exact Mass509.17
IUPAC Name4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide
SMILESCC1CN(S(=O)(=O)c2cccc(NC(=O)c3ccc(NS(=O)(=O)C(C)(C)C)cc3)c2)CC(C)O1
InChIInChI=1S/C23H31N3O6S2/c1-16-14-26(15-17(2)32-16)33(28,29)21-8-6-7-20(13-21)24-22(27)18-9-11-19(12-10-18)25-34(30,31)23(3,4)5/h6-13,16-17,25H,14-15H2,1-5H3,(H,24,27)
InChIKeyHWSZCIGSXDFANH-UHFFFAOYSA-N
XLogP3.28
TPSA121.88 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500509.65
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

N-(4-acetylphenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40790972
N-(3-chlorophenyl)-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40896256
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-phenylbenzamide
CID 40606298
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-phenylbenzamide
CID 6463291
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-methylsulfanylphenyl)benzamide
CID 7900282
3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-nitrophenyl)benzamide
CID 46521653
N-(4-chlorophenyl)-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 26087542
N-(4-bromo-3-methylphenyl)-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 41152859
N-(3-cyanophenyl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55329273
N-(1,3-benzodioxol-5-yl)-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 42905906
N-[4-chloro-3-(trifluoromethyl)phenyl]-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 40855456
3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-(3-pyrrolidin-1-ylphenyl)benzamide
CID 51960229

Frequently Asked Questions

What is the IUPAC name of 4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide?
The IUPAC name of 4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide (CID 20629618) is 4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide.
What is the SMILES notation for 4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide?
The canonical SMILES for 4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide is CC1CN(S(=O)(=O)c2cccc(NC(=O)c3ccc(NS(=O)(=O)C(C)(C)C)cc3)c2)CC(C)O1.
What is the InChIKey of 4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide?
The InChIKey is HWSZCIGSXDFANH-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H31N3O6S2/c1-16-14-26(15-17(2)32-16)33(28,29)21-8-6-7-20(13-21)24-22(27)18-9-11-19(12-10-18)25-34(30,31)23(3,4)5/h6-13,16-17,25H,14-15H2,1-5H3,(H,24,27).
What are the key properties of 4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide?
4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide has a molecular weight of 509.65 g/mol, XLogP of 3.28, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(tert-butylsulfonylamino)-N-[3-(2,6-dimethylmorpholin-4-yl)sulfonylphenyl]benzamide is sourced from PubChem (CID 20629618), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).