N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide

C20H31N3O5S — CID 9193663

IUPACN-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)NC(C)(C)C)cc2)C[C@H](C)O1
InChIInChI=1S/C20H31N3O5S/c1-14-11-23(12-15(2)28-14)29(26,27)17-9-7-16(8-10-17)19(25)22(6)13-18(24)21-20(3,4)5/h7-10,14-15H,11-13H2,1-6H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyGRUXVJPGOGXLAQ-GJZGRUSLSA-N
MW425.55 g/mol
LogP1.47
Rot. Bonds5

About N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide

N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide (PubChem CID 9193663) has the molecular formula C20H31N3O5S and a molecular weight of 425.55 g/mol. Its IUPAC name is N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide.

Molecular Properties

Compound NameN-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
PubChem CID9193663
Molecular FormulaC20H31N3O5S
Molecular Weight425.55 g/mol
Exact Mass425.20
IUPAC NameN-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
SMILESC[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)NC(C)(C)C)cc2)C[C@H](C)O1
InChIInChI=1S/C20H31N3O5S/c1-14-11-23(12-15(2)28-14)29(26,27)17-9-7-16(8-10-17)19(25)22(6)13-18(24)21-20(3,4)5/h7-10,14-15H,11-13H2,1-6H3,(H,21,24)/t14-,15-/m0/s1
InChIKeyGRUXVJPGOGXLAQ-GJZGRUSLSA-N
XLogP1.47
TPSA96.02 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500425.55
LogP ≤ 51.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-butyl-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-methylbenzamide
CID 51222796
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[3-[[4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoyl]amino]-2,2-dimethylpropyl]benzamide
CID 97354391
4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methyl-N-[(3-methylthiophen-2-yl)methyl]benzamide
CID 9020441
N-cyclopentyl-4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-methylbenzamide
CID 51268305
4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzoate
CID 2049567
N-[[(3S)-2,3-dihydro-1,4-benzodioxin-3-yl]methyl]-4-[(2S,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide
CID 31978663
4-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-methyl-N-[2-(4-methylanilino)-2-oxoethyl]benzamide
CID 26667345
4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-[2-oxo-2-(2,2,2-trifluoroethylamino)ethyl]benzamide
CID 51960164
4-(2,6-dimethylmorpholin-4-yl)sulfonyl-N-[2-(2-fluorophenoxy)ethyl]-N-methylbenzamide
CID 46637447
N-butyl-4-[(2R,6R)-2,6-dimethylmorpholin-4-yl]sulfonylbenzamide
CID 8874372
N-(2-amino-2-ethylbutyl)-4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzamide;hydrochloride
CID 119643540
ethyl 2-[[4-(2,6-dimethylmorpholin-4-yl)sulfonylbenzoyl]-propan-2-ylamino]acetate
CID 55983785

Frequently Asked Questions

What is the IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide?
The IUPAC name of N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide (CID 9193663) is N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide.
What is the SMILES notation for N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide?
The canonical SMILES for N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide is C[C@H]1CN(S(=O)(=O)c2ccc(C(=O)N(C)CC(=O)NC(C)(C)C)cc2)C[C@H](C)O1.
What is the InChIKey of N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide?
The InChIKey is GRUXVJPGOGXLAQ-GJZGRUSLSA-N. The full InChI is InChI=1S/C20H31N3O5S/c1-14-11-23(12-15(2)28-14)29(26,27)17-9-7-16(8-10-17)19(25)22(6)13-18(24)21-20(3,4)5/h7-10,14-15H,11-13H2,1-6H3,(H,21,24)/t14-,15-/m0/s1.
What are the key properties of N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide?
N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide has a molecular weight of 425.55 g/mol, XLogP of 1.47, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(tert-butylamino)-2-oxoethyl]-4-[(2S,6S)-2,6-dimethylmorpholin-4-yl]sulfonyl-N-methylbenzamide is sourced from PubChem (CID 9193663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).