(S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide

C18H25NO2S — CID 24874206

IUPAC(S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc([C@@H](N[S@@](=O)C(C)(C)C)[C@H]2C=CC=CC2)cc1
InChIInChI=1S/C18H25NO2S/c1-18(2,3)22(20)19-17(14-8-6-5-7-9-14)15-10-12-16(21-4)13-11-15/h5-8,10-14,17,19H,9H2,1-4H3/t14-,17-,22-/m0/s1
InChIKeyYLSZVWHWXZIEEA-JKXTWKSPSA-N
MW319.47 g/mol
LogP3.92
Rot. Bonds5

About (S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide

(S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (PubChem CID 24874206) has the molecular formula C18H25NO2S and a molecular weight of 319.47 g/mol. Its IUPAC name is (S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.

Molecular Properties

Compound Name(S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
PubChem CID24874206
Molecular FormulaC18H25NO2S
Molecular Weight319.47 g/mol
Exact Mass319.16
IUPAC Name(S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide
SMILESCOc1ccc([C@@H](N[S@@](=O)C(C)(C)C)[C@H]2C=CC=CC2)cc1
InChIInChI=1S/C18H25NO2S/c1-18(2,3)22(20)19-17(14-8-6-5-7-9-14)15-10-12-16(21-4)13-11-15/h5-8,10-14,17,19H,9H2,1-4H3/t14-,17-,22-/m0/s1
InChIKeyYLSZVWHWXZIEEA-JKXTWKSPSA-N
XLogP3.92
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500319.47
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The IUPAC name of (S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide (CID 24874206) is (S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide.
What is the SMILES notation for (S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The canonical SMILES for (S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is COc1ccc([C@@H](N[S@@](=O)C(C)(C)C)[C@H]2C=CC=CC2)cc1.
What is the InChIKey of (S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
The InChIKey is YLSZVWHWXZIEEA-JKXTWKSPSA-N. The full InChI is InChI=1S/C18H25NO2S/c1-18(2,3)22(20)19-17(14-8-6-5-7-9-14)15-10-12-16(21-4)13-11-15/h5-8,10-14,17,19H,9H2,1-4H3/t14-,17-,22-/m0/s1.
What are the key properties of (S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide?
(S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide has a molecular weight of 319.47 g/mol, XLogP of 3.92, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (S)-N-[(S)-[(1R)-cyclohexa-2,4-dien-1-yl]-(4-methoxyphenyl)methyl]-2-methylpropane-2-sulfinamide is sourced from PubChem (CID 24874206), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).