N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide

C18H21NO4S — CID 95117122

IUPACN-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide
SMILESCCOc1cccc2c1OC[C@@H](NS(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C18H21NO4S/c1-2-22-17-10-6-9-15-11-16(12-23-18(15)17)19-24(20,21)13-14-7-4-3-5-8-14/h3-10,16,19H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyAZMDEWHGGJSZIV-INIZCTEOSA-N
MW347.44 g/mol
LogP2.51
Rot. Bonds6

About N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide

N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide (PubChem CID 95117122) has the molecular formula C18H21NO4S and a molecular weight of 347.44 g/mol. Its IUPAC name is N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide.

Molecular Properties

Compound NameN-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide
PubChem CID95117122
Molecular FormulaC18H21NO4S
Molecular Weight347.44 g/mol
Exact Mass347.12
IUPAC NameN-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide
SMILESCCOc1cccc2c1OC[C@@H](NS(=O)(=O)Cc1ccccc1)C2
InChIInChI=1S/C18H21NO4S/c1-2-22-17-10-6-9-15-11-16(12-23-18(15)17)19-24(20,21)13-14-7-4-3-5-8-14/h3-10,16,19H,2,11-13H2,1H3/t16-/m0/s1
InChIKeyAZMDEWHGGJSZIV-INIZCTEOSA-N
XLogP2.51
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.44
LogP ≤ 52.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1S)-1-(3-Ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine
CID 11282264
1-(3-Ethoxy-4-methoxy-phenyl)-2-methanesulfonyl-ethylamine
CID 11288792
N-((2,3-dimethoxyphenyl)(3,4-dimethoxyphenyl)methyl)methanesulfonamide (28)
CID 76900265
N-[2-(3,4-dimethoxyphenyl)ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 1148827
2H-1-Benzopyran-3-amine, 3,4-dihydro-N-(2-(3,4-dimethoxyphenyl)ethyl)-
CID 55193
(1R)-1-(3-ethoxy-4-methoxyphenyl)-2-methylsulfonylethanamine
CID 10195080
8-Methoxy-3,4-dihydro-2H-1-benzopyran-3-amine
CID 13928938
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butane-1-sulfonamide
CID 47371665
N-(2,3-dihydro-1,4-benzodioxin-5-ylmethyl)-2-morpholin-4-ylsulfonylethanamine
CID 72022575
8-methoxy-3,4-dihydro-2H-1-benzopyran-3-amine hydrochloride
CID 50742671
N-[1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]-4-methoxybenzenesulfonamide
CID 16287159
4-Chloro-N-(8-methoxy-3,4-dihydro-2H-1-benzopyran-3-YL)benzene-1-sulfonamide
CID 53209978

Frequently Asked Questions

What is the IUPAC name of N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide?
The IUPAC name of N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide (CID 95117122) is N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide.
What is the SMILES notation for N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide?
The canonical SMILES for N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide is CCOc1cccc2c1OC[C@@H](NS(=O)(=O)Cc1ccccc1)C2.
What is the InChIKey of N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide?
The InChIKey is AZMDEWHGGJSZIV-INIZCTEOSA-N. The full InChI is InChI=1S/C18H21NO4S/c1-2-22-17-10-6-9-15-11-16(12-23-18(15)17)19-24(20,21)13-14-7-4-3-5-8-14/h3-10,16,19H,2,11-13H2,1H3/t16-/m0/s1.
What are the key properties of N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide?
N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide has a molecular weight of 347.44 g/mol, XLogP of 2.51, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S)-8-ethoxy-3,4-dihydro-2H-chromen-3-yl]-1-phenylmethanesulfonamide is sourced from PubChem (CID 95117122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).