N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide

C23H37N3O5S — CID 3206890

IUPACN-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H37N3O5S/c1-16(2)21(22(28)25-23(4,5)6)26(15-18-8-7-13-31-18)20(27)14-24-32(29,30)19-11-9-17(3)10-12-19/h9-12,16,18,21,24H,7-8,13-15H2,1-6H3,(H,25,28)
InChIKeyOKGZXSHMOVPHNN-UHFFFAOYSA-N
MW467.63 g/mol
LogP2.22
Rot. Bonds9

About N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide

N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide (PubChem CID 3206890) has the molecular formula C23H37N3O5S and a molecular weight of 467.63 g/mol. Its IUPAC name is N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide.

Molecular Properties

Compound NameN-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide
PubChem CID3206890
Molecular FormulaC23H37N3O5S
Molecular Weight467.63 g/mol
Exact Mass467.25
IUPAC NameN-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide
SMILESCc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NC(C)(C)C)C(C)C)cc1
InChIInChI=1S/C23H37N3O5S/c1-16(2)21(22(28)25-23(4,5)6)26(15-18-8-7-13-31-18)20(27)14-24-32(29,30)19-11-9-17(3)10-12-19/h9-12,16,18,21,24H,7-8,13-15H2,1-6H3,(H,25,28)
InChIKeyOKGZXSHMOVPHNN-UHFFFAOYSA-N
XLogP2.22
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500467.63
LogP ≤ 52.22
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

(2R)-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]-N-[[(2R)-oxolan-2-yl]methyl]butanamide
CID 124765244
3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]-N-(oxolan-2-ylmethyl)butanamide
CID 3206894
N-tert-butyl-2-[furan-2-ylmethyl-[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]-3-methylbutanamide
CID 3206911
(2R)-N-cyclohexyl-2-[[2-[(4-methoxyphenyl)sulfonylamino]acetyl]-[[(2S)-oxolan-2-yl]methyl]amino]butanamide
CID 40624650
2-[furan-2-ylmethyl-[2-[(4-methylphenyl)sulfonylamino]acetyl]amino]-3-methyl-N-(2-methylbutan-2-yl)butanamide
CID 3206914
N-[2-[(4-methylphenyl)sulfonylamino]ethyl]-N-(oxolan-2-ylmethyl)acetamide
CID 113053462
2-[[2-(benzenesulfonamido)acetyl]-(furan-2-ylmethyl)amino]-3-methyl-N-(oxolan-2-ylmethyl)butanamide
CID 654223
N-[2-[(4-methoxyphenyl)methylamino]-2-oxoethyl]-2-[(4-methylphenyl)sulfonylamino]-N-(oxolan-2-ylmethyl)acetamide
CID 651872
N-(4-chlorophenyl)-2-[(4-methylphenyl)sulfonylamino]-N-[2-oxo-2-(oxolan-2-ylmethylamino)ethyl]acetamide
CID 3206947
N'-[(1S)-2-(tert-butylamino)-1-(4-methylphenyl)-2-oxoethyl]-N'-[[(2S)-oxolan-2-yl]methyl]-N-pyridin-2-ylbutanediamide
CID 40901671
N-[[2-(dimethylamino)-5-[(4-methylphenyl)sulfonylamino]phenyl]methyl]-3,3-dimethyl-N-[[(2S)-oxolan-2-yl]methyl]butanamide
CID 93019555
1-tert-butyl-3-[[4-[[(2S)-oxolan-2-yl]methylsulfamoyl]benzoyl]amino]thiourea
CID 9425907

Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide?
The IUPAC name of N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide (CID 3206890) is N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide.
What is the SMILES notation for N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide?
The canonical SMILES for N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide is Cc1ccc(S(=O)(=O)NCC(=O)N(CC2CCCO2)C(C(=O)NC(C)(C)C)C(C)C)cc1.
What is the InChIKey of N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide?
The InChIKey is OKGZXSHMOVPHNN-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H37N3O5S/c1-16(2)21(22(28)25-23(4,5)6)26(15-18-8-7-13-31-18)20(27)14-24-32(29,30)19-11-9-17(3)10-12-19/h9-12,16,18,21,24H,7-8,13-15H2,1-6H3,(H,25,28).
What are the key properties of N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide?
N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide has a molecular weight of 467.63 g/mol, XLogP of 2.22, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-methyl-2-[[2-[(4-methylphenyl)sulfonylamino]acetyl]-(oxolan-2-ylmethyl)amino]butanamide is sourced from PubChem (CID 3206890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).