N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide

C16H23NO3S — CID 135204065

IUPACN-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)N[C@H](C)c1cccc(OCC2CC2)c1
InChIInChI=1S/C16H23NO3S/c1-3-4-10-21(18,19)17-13(2)15-6-5-7-16(11-15)20-12-14-8-9-14/h3,5-7,11,13-14,17H,1,4,8-10,12H2,2H3/t13-/m1/s1
InChIKeyVKFXIVAIPAHVLN-CYBMUJFWSA-N
MW309.43 g/mol
LogP3.03
Rot. Bonds9

About N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide

N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide (PubChem CID 135204065) has the molecular formula C16H23NO3S and a molecular weight of 309.43 g/mol. Its IUPAC name is N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
PubChem CID135204065
Molecular FormulaC16H23NO3S
Molecular Weight309.43 g/mol
Exact Mass309.14
IUPAC NameN-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
SMILESC=CCCS(=O)(=O)N[C@H](C)c1cccc(OCC2CC2)c1
InChIInChI=1S/C16H23NO3S/c1-3-4-10-21(18,19)17-13(2)15-6-5-7-16(11-15)20-12-14-8-9-14/h3,5-7,11,13-14,17H,1,4,8-10,12H2,2H3/t13-/m1/s1
InChIKeyVKFXIVAIPAHVLN-CYBMUJFWSA-N
XLogP3.03
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.43
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]propyl]but-3-ene-1-sulfonamide
CID 134541356
N-[(1R)-1-[3-(cyclopentylmethoxy)phenyl]ethyl]-3-(2,2-dimethylpropoxy)propane-1-sulfonamide
CID 146352828
N-[(1R)-1-[3-(cyclopropylmethoxy)-4-fluorophenyl]-2-methylpropyl]but-3-ene-1-sulfonamide
CID 135207313
N-[1-[3-(cyclopropylmethoxy)phenyl]ethyl]-5-(8-hydroxy-2-oxo-3,4-dihydro-1H-quinolin-3-yl)pent-3-ene-1-sulfonamide
CID 123847966
3-[3-(cyclopropylmethoxy)phenyl]butanal
CID 117311168
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]-2-[2-(2,4-dioxo-1,3-diazinan-1-yl)ethoxy]ethanesulfonamide
CID 135220300
(2R)-2-[3-(cyclopropylmethoxy)phenyl]propan-1-amine
CID 143948375
1-[(2R)-1-butylsulfonylpropan-2-yl]-3-(cyclopropylmethoxy)benzene
CID 58218504
1-bromo-N-[1-(3-methoxyphenyl)ethyl]methanesulfonamide
CID 83086763
N-[(1R)-1-(3-methoxyphenyl)ethyl]ethanesulfonamide
CID 74229134
N-[1-(3-methoxyphenyl)ethyl]butane-1-sulfonamide
CID 22201304
N-[(1R)-1-[4-fluoro-3-(2-hydroxy-2-methylpropoxy)phenyl]ethyl]but-3-ene-1-sulfonamide
CID 134541229

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide?
The IUPAC name of N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide (CID 135204065) is N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide.
What is the SMILES notation for N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide?
The canonical SMILES for N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide is C=CCCS(=O)(=O)N[C@H](C)c1cccc(OCC2CC2)c1.
What is the InChIKey of N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide?
The InChIKey is VKFXIVAIPAHVLN-CYBMUJFWSA-N. The full InChI is InChI=1S/C16H23NO3S/c1-3-4-10-21(18,19)17-13(2)15-6-5-7-16(11-15)20-12-14-8-9-14/h3,5-7,11,13-14,17H,1,4,8-10,12H2,2H3/t13-/m1/s1.
What are the key properties of N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide?
N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide has a molecular weight of 309.43 g/mol, XLogP of 3.03, 9 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-1-[3-(cyclopropylmethoxy)phenyl]ethyl]but-3-ene-1-sulfonamide is sourced from PubChem (CID 135204065), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).