(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide

C18H27NO2S — CID 51353829

IUPAC(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide
SMILESC=C/C=C(/OCC)[C@H](N[S@@](=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C18H27NO2S/c1-7-9-16(21-8-2)17(18(4,5)6)19-22(20)15-12-10-14(3)11-13-15/h7,9-13,17,19H,1,8H2,2-6H3/b16-9+/t17-,22-/m0/s1
InChIKeyFFANKTKPBCOFGR-CCWFBCEGSA-N
MW321.49 g/mol
LogP4.13
Rot. Bonds7

About (S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide

(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide (PubChem CID 51353829) has the molecular formula C18H27NO2S and a molecular weight of 321.49 g/mol. Its IUPAC name is (S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide.

Molecular Properties

Compound Name(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide
PubChem CID51353829
Molecular FormulaC18H27NO2S
Molecular Weight321.49 g/mol
Exact Mass321.18
IUPAC Name(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide
SMILESC=C/C=C(/OCC)[C@H](N[S@@](=O)c1ccc(C)cc1)C(C)(C)C
InChIInChI=1S/C18H27NO2S/c1-7-9-16(21-8-2)17(18(4,5)6)19-22(20)15-12-10-14(3)11-13-15/h7,9-13,17,19H,1,8H2,2-6H3/b16-9+/t17-,22-/m0/s1
InChIKeyFFANKTKPBCOFGR-CCWFBCEGSA-N
XLogP4.13
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.49
LogP ≤ 54.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

ethyl (3S)-2,2-difluoro-4-methyl-3-[[(S)-(4-methylphenyl)sulfinyl]amino]pentanoate
CID 11088911
ethyl (2R)-2-[(4-methylphenyl)sulfinylamino]-3-phenylpropanoate
CID 100970431
ethyl 3-methyl-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100961679
ethyl 2-[(4-methylphenyl)sulfinylamino]-2-(2,4,5-trimethylcyclopenta-1,4-dien-1-yl)acetate
CID 122232481
(3S,4E)-4-(4-methylphenyl)sulfinylhepta-4,6-dien-3-ol
CID 177438226
(R)-4-methyl-N-[(2R)-1,1,1-triethoxy-2-methylbutan-2-yl]benzenesulfinamide
CID 134918616
ethyl (2R)-2-(tert-butylsulfinylamino)-2-(4-methylphenyl)acetate
CID 102471388
methyl (2R)-2-[(R)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-3-enoate
CID 100932406
(3Z)-4-ethoxy-5-methylhexa-1,3-diene
CID 166091166
ethyl 3,3-dimethyl-2-(4-methylanilino)pentanoate
CID 162373666
methyl (Z)-2-[(S)-[[(S)-(4-methylphenyl)sulfinyl]amino]-phenylmethyl]but-2-enoate
CID 10759809
methyl (Z)-2-[(S)-[(4-methylphenyl)sulfinylamino]-phenylmethyl]but-2-enoate
CID 100932410

Frequently Asked Questions

What is the IUPAC name of (S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide?
The IUPAC name of (S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide (CID 51353829) is (S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide.
What is the SMILES notation for (S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide?
The canonical SMILES for (S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide is C=C/C=C(/OCC)[C@H](N[S@@](=O)c1ccc(C)cc1)C(C)(C)C.
What is the InChIKey of (S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide?
The InChIKey is FFANKTKPBCOFGR-CCWFBCEGSA-N. The full InChI is InChI=1S/C18H27NO2S/c1-7-9-16(21-8-2)17(18(4,5)6)19-22(20)15-12-10-14(3)11-13-15/h7,9-13,17,19H,1,8H2,2-6H3/b16-9+/t17-,22-/m0/s1.
What are the key properties of (S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide?
(S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide has a molecular weight of 321.49 g/mol, XLogP of 4.13, 7 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(3R,4E)-4-ethoxy-2,2-dimethylhepta-4,6-dien-3-yl]-4-methylbenzenesulfinamide is sourced from PubChem (CID 51353829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).