N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide

C28H25N3O5S2 — CID 129203556

IUPACN-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1ccccc1-c1ccc2c(c1)OC[C@H](Cc1ccc(-c3cncs3)cn1)[C@H]2O
InChIInChI=1S/C28H25N3O5S2/c32-27-19(11-20-7-5-18(13-30-20)26-14-29-16-37-26)15-36-25-12-17(6-10-24(25)27)22-3-1-2-4-23(22)28(33)31-38(34,35)21-8-9-21/h1-7,10,12-14,16,19,21,27,32H,8-9,11,15H2,(H,31,33)/t19-,27+/m0/s1
InChIKeyQWXGBFFMDWXNHG-UZTOHYMASA-N
MW547.66 g/mol
LogP4.38
Rot. Bonds7

About N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide

N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide (PubChem CID 129203556) has the molecular formula C28H25N3O5S2 and a molecular weight of 547.66 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide.

Molecular Properties

Compound NameN-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide
PubChem CID129203556
Molecular FormulaC28H25N3O5S2
Molecular Weight547.66 g/mol
Exact Mass547.12
IUPAC NameN-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESO=C(NS(=O)(=O)C1CC1)c1ccccc1-c1ccc2c(c1)OC[C@H](Cc1ccc(-c3cncs3)cn1)[C@H]2O
InChIInChI=1S/C28H25N3O5S2/c32-27-19(11-20-7-5-18(13-30-20)26-14-29-16-37-26)15-36-25-12-17(6-10-24(25)27)22-3-1-2-4-23(22)28(33)31-38(34,35)21-8-9-21/h1-7,10,12-14,16,19,21,27,32H,8-9,11,15H2,(H,31,33)/t19-,27+/m0/s1
InChIKeyQWXGBFFMDWXNHG-UZTOHYMASA-N
XLogP4.38
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500547.66
LogP ≤ 54.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide?
The IUPAC name of N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide (CID 129203556) is N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide.
What is the SMILES notation for N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide?
The canonical SMILES for N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide is O=C(NS(=O)(=O)C1CC1)c1ccccc1-c1ccc2c(c1)OC[C@H](Cc1ccc(-c3cncs3)cn1)[C@H]2O.
What is the InChIKey of N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide?
The InChIKey is QWXGBFFMDWXNHG-UZTOHYMASA-N. The full InChI is InChI=1S/C28H25N3O5S2/c32-27-19(11-20-7-5-18(13-30-20)26-14-29-16-37-26)15-36-25-12-17(6-10-24(25)27)22-3-1-2-4-23(22)28(33)31-38(34,35)21-8-9-21/h1-7,10,12-14,16,19,21,27,32H,8-9,11,15H2,(H,31,33)/t19-,27+/m0/s1.
What are the key properties of N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide?
N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide has a molecular weight of 547.66 g/mol, XLogP of 4.38, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide is sourced from PubChem (CID 129203556), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).