(2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide

C19H31N2O5STl — CID 143559386

IUPAC(2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide
SMILESC=[Tl]ONC(=O)[C@H](N(CCC(C)C)S(=O)(=O)c1cccc(OC)c1)C(C)(C)C
InChIInChI=1S/C18H29N2O5S.CH2.Tl/c1-13(2)10-11-20(16(17(21)19-22)18(3,4)5)26(23,24)15-9-7-8-14(12-15)25-6;;/h7-9,12-13,16H,10-11H2,1-6H3,(H-,19,21,22);1H2;/q-1;;+1/t16-;;/m0../s1
InChIKeyADRNKADQBGVASX-SQKCAUCHSA-N
MW603.92 g/mol
LogP2.25
Rot. Bonds10

About (2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide

(2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide (PubChem CID 143559386) has the molecular formula C19H31N2O5STl and a molecular weight of 603.92 g/mol. Its IUPAC name is (2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide.

Molecular Properties

Compound Name(2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide
PubChem CID143559386
Molecular FormulaC19H31N2O5STl
Molecular Weight603.92 g/mol
Exact Mass604.17
IUPAC Name(2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide
SMILESC=[Tl]ONC(=O)[C@H](N(CCC(C)C)S(=O)(=O)c1cccc(OC)c1)C(C)(C)C
InChIInChI=1S/C18H29N2O5S.CH2.Tl/c1-13(2)10-11-20(16(17(21)19-22)18(3,4)5)26(23,24)15-9-7-8-14(12-15)25-6;;/h7-9,12-13,16H,10-11H2,1-6H3,(H-,19,21,22);1H2;/q-1;;+1/t16-;;/m0../s1
InChIKeyADRNKADQBGVASX-SQKCAUCHSA-N
XLogP2.25
TPSA84.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500603.92
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-[(3-bromophenyl)sulfonyl-(3-methylbutyl)amino]-N-hydroxy-3,3-dimethylbutanamide
CID 24759242
benzyl 2-[(3-methoxyphenyl)sulfonyl-(3-pyridin-3-ylpropyl)amino]-3,3-dimethylbutanoate
CID 69001271
ethyl 2-[(3-methoxyphenyl)sulfonyl-propan-2-ylamino]acetate
CID 81265540
methyl 2-[(3-methoxyphenyl)sulfonylamino]propanoate
CID 81260226
3-[ethyl-(3-methoxyphenyl)sulfonylamino]propanoic acid
CID 81259042
(2R)-N-hydroxy-2-[(1-methoxynaphthalen-2-yl)sulfonyl-(3-methylbutyl)amino]-3-methylbutanamide
CID 58256164
tert-butyl (2R)-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanoate
CID 67155284
N-(2,2-difluoroethyl)-N-(2-hydroxyethyl)-3-methoxybenzenesulfonamide
CID 107483531
(2R)-N-hydroxy-3-methyl-2-[3-methylbutyl-(6-methylnaphthalen-2-yl)sulfonylamino]butanamide
CID 87289862
N-tert-butyl-3-methoxybenzenesulfonamide
CID 10752756
3-amino-N-(2-methoxyethyl)-N-propan-2-ylbenzenesulfonamide
CID 82948814
N-(2-hydroxy-3-methoxypropyl)-3-methoxy-N-methylbenzenesulfonamide
CID 81258385

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide?
The IUPAC name of (2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide (CID 143559386) is (2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide.
What is the SMILES notation for (2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide?
The canonical SMILES for (2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide is C=[Tl]ONC(=O)[C@H](N(CCC(C)C)S(=O)(=O)c1cccc(OC)c1)C(C)(C)C.
What is the InChIKey of (2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide?
The InChIKey is ADRNKADQBGVASX-SQKCAUCHSA-N. The full InChI is InChI=1S/C18H29N2O5S.CH2.Tl/c1-13(2)10-11-20(16(17(21)19-22)18(3,4)5)26(23,24)15-9-7-8-14(12-15)25-6;;/h7-9,12-13,16H,10-11H2,1-6H3,(H-,19,21,22);1H2;/q-1;;+1/t16-;;/m0../s1.
What are the key properties of (2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide?
(2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide has a molecular weight of 603.92 g/mol, XLogP of 2.25, 10 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[(3-methoxyphenyl)sulfonyl-(3-methylbutyl)amino]-3,3-dimethyl-N-methylidenethallanyloxybutanamide is sourced from PubChem (CID 143559386), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).