(1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine

C19H21NO3S — CID 99700301

IUPAC(1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine
SMILESCS(=O)(=O)C[C@H](NCC1=Cc2ccccc2OC1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-24(21,22)14-18(16-7-3-2-4-8-16)20-12-15-11-17-9-5-6-10-19(17)23-13-15/h2-11,18,20H,12-14H2,1H3/t18-/m0/s1
InChIKeyRQQIQVITGVPDFF-SFHVURJKSA-N
MW343.45 g/mol
LogP2.84
Rot. Bonds6

About (1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine

(1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine (PubChem CID 99700301) has the molecular formula C19H21NO3S and a molecular weight of 343.45 g/mol. Its IUPAC name is (1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine.

Molecular Properties

Compound Name(1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine
PubChem CID99700301
Molecular FormulaC19H21NO3S
Molecular Weight343.45 g/mol
Exact Mass343.12
IUPAC Name(1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine
SMILESCS(=O)(=O)C[C@H](NCC1=Cc2ccccc2OC1)c1ccccc1
InChIInChI=1S/C19H21NO3S/c1-24(21,22)14-18(16-7-3-2-4-8-16)20-12-15-11-17-9-5-6-10-19(17)23-13-15/h2-11,18,20H,12-14H2,1H3/t18-/m0/s1
InChIKeyRQQIQVITGVPDFF-SFHVURJKSA-N
XLogP2.84
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.45
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine?
The IUPAC name of (1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine (CID 99700301) is (1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine.
What is the SMILES notation for (1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine?
The canonical SMILES for (1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine is CS(=O)(=O)C[C@H](NCC1=Cc2ccccc2OC1)c1ccccc1.
What is the InChIKey of (1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine?
The InChIKey is RQQIQVITGVPDFF-SFHVURJKSA-N. The full InChI is InChI=1S/C19H21NO3S/c1-24(21,22)14-18(16-7-3-2-4-8-16)20-12-15-11-17-9-5-6-10-19(17)23-13-15/h2-11,18,20H,12-14H2,1H3/t18-/m0/s1.
What are the key properties of (1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine?
(1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine has a molecular weight of 343.45 g/mol, XLogP of 2.84, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (1R)-N-(2H-chromen-3-ylmethyl)-2-methylsulfonyl-1-phenylethanamine is sourced from PubChem (CID 99700301), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).