(2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol

C19H22ClNO4S — CID 146248069

IUPAC(2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol
SMILESC[C@@H](c1ccc(Cl)cc1)C(O)NC1COc2ccccc2C1S(C)(=O)=O
InChIInChI=1S/C19H22ClNO4S/c1-12(13-7-9-14(20)10-8-13)19(22)21-16-11-25-17-6-4-3-5-15(17)18(16)26(2,23)24/h3-10,12,16,18-19,21-22H,11H2,1-2H3/t12-,16?,18?,19?/m0/s1
InChIKeyQQHCMNXVEYHKPX-IIIFIKOXSA-N
MW395.91 g/mol
LogP2.90
Rot. Bonds5

About (2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol

(2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol (PubChem CID 146248069) has the molecular formula C19H22ClNO4S and a molecular weight of 395.91 g/mol. Its IUPAC name is (2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol.

Molecular Properties

Compound Name(2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol
PubChem CID146248069
Molecular FormulaC19H22ClNO4S
Molecular Weight395.91 g/mol
Exact Mass395.10
IUPAC Name(2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol
SMILESC[C@@H](c1ccc(Cl)cc1)C(O)NC1COc2ccccc2C1S(C)(=O)=O
InChIInChI=1S/C19H22ClNO4S/c1-12(13-7-9-14(20)10-8-13)19(22)21-16-11-25-17-6-4-3-5-15(17)18(16)26(2,23)24/h3-10,12,16,18-19,21-22H,11H2,1-2H3/t12-,16?,18?,19?/m0/s1
InChIKeyQQHCMNXVEYHKPX-IIIFIKOXSA-N
XLogP2.90
TPSA75.63 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500395.91
LogP ≤ 52.90
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[(3R,4R)-4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide
CID 134521738
2-(4-fluorophenyl)-N-(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)propanamide
CID 172873483
N-(2,3-dihydro-1-benzofuran-3-yl)propane-2-sulfonamide
CID 62066112
4-chloro-N-(2,3-dihydro-1-benzofuran-3-yl)benzamide
CID 110751613
1-[(3R,4R)-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]-3-[(1S)-1-(4-phenylphenyl)ethyl]urea
CID 166350491
(2S)-N-[(3S,4S)-4-methylsulfanyl-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide
CID 146234615
(2S)-N-[(3S,4S)-4-(methylamino)-3,4-dihydro-2H-chromen-3-yl]-2-phenylpropanamide
CID 134521718
3-propan-2-ylsulfonyl-3,4-dihydro-2H-chromen-4-amine
CID 64676596
2-(4-chlorophenyl)-N-(2,3-dihydro-1-benzofuran-3-yl)acetamide
CID 110751602
(2S)-N-[4-(dimethylamino)-3,4-dihydro-2H-chromen-3-yl]-2-(4-fluorophenyl)propanamide
CID 134536633
2-(2,3-dihydro-1-benzofuran-3-ylmethylsulfonyl)propanoic acid
CID 79229941
N-[1-(4-chlorophenyl)ethyl]-2-methyloxolan-3-amine
CID 115335540

Frequently Asked Questions

What is the IUPAC name of (2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol?
The IUPAC name of (2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol (CID 146248069) is (2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol.
What is the SMILES notation for (2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol?
The canonical SMILES for (2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol is C[C@@H](c1ccc(Cl)cc1)C(O)NC1COc2ccccc2C1S(C)(=O)=O.
What is the InChIKey of (2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol?
The InChIKey is QQHCMNXVEYHKPX-IIIFIKOXSA-N. The full InChI is InChI=1S/C19H22ClNO4S/c1-12(13-7-9-14(20)10-8-13)19(22)21-16-11-25-17-6-4-3-5-15(17)18(16)26(2,23)24/h3-10,12,16,18-19,21-22H,11H2,1-2H3/t12-,16?,18?,19?/m0/s1.
What are the key properties of (2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol?
(2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol has a molecular weight of 395.91 g/mol, XLogP of 2.90, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-(4-chlorophenyl)-1-[(4-methylsulfonyl-3,4-dihydro-2H-chromen-3-yl)amino]propan-1-ol is sourced from PubChem (CID 146248069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).