N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide

C26H28N2O5S — CID 129208165

IUPACN-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O
InChIInChI=1S/C26H28N2O5S/c1-26(2,3)34(31,32)28-25(30)21-10-5-4-9-20(21)17-11-12-22-23(15-17)33-16-18(24(22)29)14-19-8-6-7-13-27-19/h4-13,15,18,24,29H,14,16H2,1-3H3,(H,28,30)/t18-,24+/m1/s1
InChIKeyKWQURSOFICNLOW-KOSHJBKYSA-N
MW480.59 g/mol
LogP3.89
Rot. Bonds5

About N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide

N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (PubChem CID 129208165) has the molecular formula C26H28N2O5S and a molecular weight of 480.59 g/mol. Its IUPAC name is N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide.

Molecular Properties

Compound NameN-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
PubChem CID129208165
Molecular FormulaC26H28N2O5S
Molecular Weight480.59 g/mol
Exact Mass480.17
IUPAC NameN-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESCC(C)(C)S(=O)(=O)NC(=O)c1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O
InChIInChI=1S/C26H28N2O5S/c1-26(2,3)34(31,32)28-25(30)21-10-5-4-9-20(21)17-11-12-22-23(15-17)33-16-18(24(22)29)14-19-8-6-7-13-27-19/h4-13,15,18,24,29H,14,16H2,1-3H3,(H,28,30)/t18-,24+/m1/s1
InChIKeyKWQURSOFICNLOW-KOSHJBKYSA-N
XLogP3.89
TPSA105.59 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.59
LogP ≤ 53.89
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The IUPAC name of N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide (CID 129208165) is N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide.
What is the SMILES notation for N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The canonical SMILES for N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is CC(C)(C)S(=O)(=O)NC(=O)c1ccccc1-c1ccc2c(c1)OC[C@@H](Cc1ccccn1)[C@@H]2O.
What is the InChIKey of N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
The InChIKey is KWQURSOFICNLOW-KOSHJBKYSA-N. The full InChI is InChI=1S/C26H28N2O5S/c1-26(2,3)34(31,32)28-25(30)21-10-5-4-9-20(21)17-11-12-22-23(15-17)33-16-18(24(22)29)14-19-8-6-7-13-27-19/h4-13,15,18,24,29H,14,16H2,1-3H3,(H,28,30)/t18-,24+/m1/s1.
What are the key properties of N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide?
N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide has a molecular weight of 480.59 g/mol, XLogP of 3.89, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butylsulfonyl-2-[(3R,4S)-4-hydroxy-3-(pyridin-2-ylmethyl)-3,4-dihydro-2H-chromen-7-yl]benzamide is sourced from PubChem (CID 129208165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).