N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide

C32H32N2O6S — CID 139997501

IUPACN-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(-c2ccc3c(c2)CC[C@@H](CNC[C@H](O)COc2ccccc2)O3)cc1
InChIInChI=1S/C32H32N2O6S/c35-27(22-39-28-7-3-1-4-8-28)20-33-21-29-17-15-26-19-25(16-18-31(26)40-29)23-11-13-24(14-12-23)32(36)34-41(37,38)30-9-5-2-6-10-30/h1-14,16,18-19,27,29,33,35H,15,17,20-22H2,(H,34,36)/t27-,29-/m0/s1
InChIKeyCSZWHGFPZYRGCW-YTMVLYRLSA-N
MW572.68 g/mol
LogP4.20
Rot. Bonds11

About N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide

N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide (PubChem CID 139997501) has the molecular formula C32H32N2O6S and a molecular weight of 572.68 g/mol. Its IUPAC name is N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide.

Molecular Properties

Compound NameN-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide
PubChem CID139997501
Molecular FormulaC32H32N2O6S
Molecular Weight572.68 g/mol
Exact Mass572.20
IUPAC NameN-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide
SMILESO=C(NS(=O)(=O)c1ccccc1)c1ccc(-c2ccc3c(c2)CC[C@@H](CNC[C@H](O)COc2ccccc2)O3)cc1
InChIInChI=1S/C32H32N2O6S/c35-27(22-39-28-7-3-1-4-8-28)20-33-21-29-17-15-26-19-25(16-18-31(26)40-29)23-11-13-24(14-12-23)32(36)34-41(37,38)30-9-5-2-6-10-30/h1-14,16,18-19,27,29,33,35H,15,17,20-22H2,(H,34,36)/t27-,29-/m0/s1
InChIKeyCSZWHGFPZYRGCW-YTMVLYRLSA-N
XLogP4.20
TPSA113.96 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500572.68
LogP ≤ 54.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

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Related Compounds

4-[(2R)-2-[[[3-(4-ethylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060829
N-[4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]phenyl]sulfonyl-4-methoxybenzamide
CID 22351373
3-[2-[[(2-hydroxy-3-phenoxypropyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 22744231
4-[2-[[[2-hydroxy-3-(5-methyl-2-propan-2-ylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627876
4-[2-[[[3-(2-ethoxy-4-methylphenoxy)-2-hydroxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627893
tert-butyl 3-[(2R)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoate
CID 59060780
4-[2-[[[2-hydroxy-3-(2-methoxy-4-prop-2-enylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 20627899
3-[2-[[[2-hydroxy-3-(2-phenylphenoxy)propyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]propanoic acid
CID 20627863
4-[(2R)-2-[[[(2S)-2-(3,4-dimethylphenyl)-2-hydroxyethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid
CID 59060887
2-[[[(2R)-2-hydroxy-2-phenylethyl]amino]methyl]-3,4-dihydro-2H-chromene-6-sulfonic acid
CID 87712639
4-[(2R)-2-[[[2-hydroxy-2-[3-(methoxymethyl)phenyl]ethyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzoic acid;2,2,2-trifluoroacetic acid
CID 160796958
N-(4,6-dimethoxypyrimidin-2-yl)-4-[2-[[(2-hydroxy-2-pyridin-3-ylethyl)amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzenesulfonamide
CID 20815748

Frequently Asked Questions

What is the IUPAC name of N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide?
The IUPAC name of N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide (CID 139997501) is N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide.
What is the SMILES notation for N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide?
The canonical SMILES for N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide is O=C(NS(=O)(=O)c1ccccc1)c1ccc(-c2ccc3c(c2)CC[C@@H](CNC[C@H](O)COc2ccccc2)O3)cc1.
What is the InChIKey of N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide?
The InChIKey is CSZWHGFPZYRGCW-YTMVLYRLSA-N. The full InChI is InChI=1S/C32H32N2O6S/c35-27(22-39-28-7-3-1-4-8-28)20-33-21-29-17-15-26-19-25(16-18-31(26)40-29)23-11-13-24(14-12-23)32(36)34-41(37,38)30-9-5-2-6-10-30/h1-14,16,18-19,27,29,33,35H,15,17,20-22H2,(H,34,36)/t27-,29-/m0/s1.
What are the key properties of N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide?
N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide has a molecular weight of 572.68 g/mol, XLogP of 4.20, 11 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-(benzenesulfonyl)-4-[(2S)-2-[[[(2S)-2-hydroxy-3-phenoxypropyl]amino]methyl]-3,4-dihydro-2H-chromen-6-yl]benzamide is sourced from PubChem (CID 139997501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).