N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide

C20H25NO3S — CID 57211620

IUPACN-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide
SMILESCC1C=CCC(S(=O)(=O)Nc2c(C[C@H](C)O)ccc3ccccc23)C1
InChIInChI=1S/C20H25NO3S/c1-14-6-5-8-18(12-14)25(23,24)21-20-17(13-15(2)22)11-10-16-7-3-4-9-19(16)20/h3-7,9-11,14-15,18,21-22H,8,12-13H2,1-2H3/t14?,15-,18?/m0/s1
InChIKeyOYWVTLHMFCCDAD-CSLYMUCUSA-N
MW359.49 g/mol
LogP3.86
Rot. Bonds5

About N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide

N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide (PubChem CID 57211620) has the molecular formula C20H25NO3S and a molecular weight of 359.49 g/mol. Its IUPAC name is N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide.

Molecular Properties

Compound NameN-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide
PubChem CID57211620
Molecular FormulaC20H25NO3S
Molecular Weight359.49 g/mol
Exact Mass359.16
IUPAC NameN-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide
SMILESCC1C=CCC(S(=O)(=O)Nc2c(C[C@H](C)O)ccc3ccccc23)C1
InChIInChI=1S/C20H25NO3S/c1-14-6-5-8-18(12-14)25(23,24)21-20-17(13-15(2)22)11-10-16-7-3-4-9-19(16)20/h3-7,9-11,14-15,18,21-22H,8,12-13H2,1-2H3/t14?,15-,18?/m0/s1
InChIKeyOYWVTLHMFCCDAD-CSLYMUCUSA-N
XLogP3.86
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500359.49
LogP ≤ 53.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide?
The IUPAC name of N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide (CID 57211620) is N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide.
What is the SMILES notation for N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide?
The canonical SMILES for N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide is CC1C=CCC(S(=O)(=O)Nc2c(C[C@H](C)O)ccc3ccccc23)C1.
What is the InChIKey of N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide?
The InChIKey is OYWVTLHMFCCDAD-CSLYMUCUSA-N. The full InChI is InChI=1S/C20H25NO3S/c1-14-6-5-8-18(12-14)25(23,24)21-20-17(13-15(2)22)11-10-16-7-3-4-9-19(16)20/h3-7,9-11,14-15,18,21-22H,8,12-13H2,1-2H3/t14?,15-,18?/m0/s1.
What are the key properties of N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide?
N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide has a molecular weight of 359.49 g/mol, XLogP of 3.86, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[(2S)-2-hydroxypropyl]naphthalen-1-yl]-5-methylcyclohex-3-ene-1-sulfonamide is sourced from PubChem (CID 57211620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).