N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

C24H32ClN3O4S — CID 55535889

IUPACN-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)NCC(Nc3ccccc3)C(C)C)ccc2Cl)CC(C)O1
InChIInChI=1S/C24H32ClN3O4S/c1-16(2)22(27-20-8-6-5-7-9-20)13-26-24(29)19-10-11-21(25)23(12-19)33(30,31)28-14-17(3)32-18(4)15-28/h5-12,16-18,22,27H,13-15H2,1-4H3,(H,26,29)
InChIKeyGJGWFUHPAMYQCC-UHFFFAOYSA-N
MW494.06 g/mol
LogP4.00
Rot. Bonds8

About N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide

N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (PubChem CID 55535889) has the molecular formula C24H32ClN3O4S and a molecular weight of 494.06 g/mol. Its IUPAC name is N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.

Molecular Properties

Compound NameN-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
PubChem CID55535889
Molecular FormulaC24H32ClN3O4S
Molecular Weight494.06 g/mol
Exact Mass493.18
IUPAC NameN-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
SMILESCC1CN(S(=O)(=O)c2cc(C(=O)NCC(Nc3ccccc3)C(C)C)ccc2Cl)CC(C)O1
InChIInChI=1S/C24H32ClN3O4S/c1-16(2)22(27-20-8-6-5-7-9-20)13-26-24(29)19-10-11-21(25)23(12-19)33(30,31)28-14-17(3)32-18(4)15-28/h5-12,16-18,22,27H,13-15H2,1-4H3,(H,26,29)
InChIKeyGJGWFUHPAMYQCC-UHFFFAOYSA-N
XLogP4.00
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500494.06
LogP ≤ 54.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(2-methyl-3-pyrrolidin-1-ylpropyl)benzamide
CID 55879882
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CID 55335559
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoic acid
CID 3851171
4-chloro-3-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[(4-methylphenyl)methyl]benzamide
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4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[(4-propan-2-yloxyphenyl)methyl]benzamide
CID 46593011
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CID 18273667
4-chloro-N-[[1-(dimethylamino)cycloheptyl]methyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 46525215
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(3-oxo-3-pyrrolidin-1-ylpropyl)benzamide
CID 42917703
4-chloro-N-[2-(cyclohexanecarbonylamino)ethyl]-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide
CID 55806225
4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-(4-fluorophenyl)benzamide
CID 24640372
4-chloro-3-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412227
4-chloro-3-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2412224

Frequently Asked Questions

What is the IUPAC name of N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The IUPAC name of N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide (CID 55535889) is N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide.
What is the SMILES notation for N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The canonical SMILES for N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is CC1CN(S(=O)(=O)c2cc(C(=O)NCC(Nc3ccccc3)C(C)C)ccc2Cl)CC(C)O1.
What is the InChIKey of N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
The InChIKey is GJGWFUHPAMYQCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H32ClN3O4S/c1-16(2)22(27-20-8-6-5-7-9-20)13-26-24(29)19-10-11-21(25)23(12-19)33(30,31)28-14-17(3)32-18(4)15-28/h5-12,16-18,22,27H,13-15H2,1-4H3,(H,26,29).
What are the key properties of N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide?
N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide has a molecular weight of 494.06 g/mol, XLogP of 4.00, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-anilino-3-methylbutyl)-4-chloro-3-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide is sourced from PubChem (CID 55535889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).