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

C29H27N3O5S2 — CID 129203541

IUPACN-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESCc1ncc(-c2ccc(C[C@H]3COc4cc(-c5ccccc5C(=O)NS(=O)(=O)C5CC5)ccc4[C@@H]3O)nc2)s1
InChIInChI=1S/C29H27N3O5S2/c1-17-30-15-27(38-17)19-6-8-21(31-14-19)12-20-16-37-26-13-18(7-11-25(26)28(20)33)23-4-2-3-5-24(23)29(34)32-39(35,36)22-9-10-22/h2-8,11,13-15,20,22,28,33H,9-10,12,16H2,1H3,(H,32,34)/t20-,28+/m0/s1
InChIKeyULEIBGDPYYYCTK-WTYVLRPYSA-N
MW561.69 g/mol
LogP4.69
Rot. Bonds7

About N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-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-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide (PubChem CID 129203541) has the molecular formula C29H27N3O5S2 and a molecular weight of 561.69 g/mol. Its IUPAC name is N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-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-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide
PubChem CID129203541
Molecular FormulaC29H27N3O5S2
Molecular Weight561.69 g/mol
Exact Mass561.14
IUPAC NameN-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide
SMILESCc1ncc(-c2ccc(C[C@H]3COc4cc(-c5ccccc5C(=O)NS(=O)(=O)C5CC5)ccc4[C@@H]3O)nc2)s1
InChIInChI=1S/C29H27N3O5S2/c1-17-30-15-27(38-17)19-6-8-21(31-14-19)12-20-16-37-26-13-18(7-11-25(26)28(20)33)23-4-2-3-5-24(23)29(34)32-39(35,36)22-9-10-22/h2-8,11,13-15,20,22,28,33H,9-10,12,16H2,1H3,(H,32,34)/t20-,28+/m0/s1
InChIKeyULEIBGDPYYYCTK-WTYVLRPYSA-N
XLogP4.69
TPSA118.48 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500561.69
LogP ≤ 54.69
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

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

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Related Compounds

CID 129208412
CID 129208412
CID 129207777
CID 129207777
CID 129207779
CID 129207779
CID 129207781
CID 129207781
CID 129208442
CID 129208442
CID 129208457
CID 129208457
CID 135362140
CID 135362140
CID 137525681
CID 137525681
CID 138739657
CID 138739657
CID 138739731
CID 138739731
CID 129208446
CID 129208446
CID 121363548
CID 121363548

Frequently Asked Questions

What is the IUPAC name of N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-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-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide (CID 129203541) is N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-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-(2-methyl-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-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide is Cc1ncc(-c2ccc(C[C@H]3COc4cc(-c5ccccc5C(=O)NS(=O)(=O)C5CC5)ccc4[C@@H]3O)nc2)s1.
What is the InChIKey of N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide?
The InChIKey is ULEIBGDPYYYCTK-WTYVLRPYSA-N. The full InChI is InChI=1S/C29H27N3O5S2/c1-17-30-15-27(38-17)19-6-8-21(31-14-19)12-20-16-37-26-13-18(7-11-25(26)28(20)33)23-4-2-3-5-24(23)29(34)32-39(35,36)22-9-10-22/h2-8,11,13-15,20,22,28,33H,9-10,12,16H2,1H3,(H,32,34)/t20-,28+/m0/s1.
What are the key properties of N-cyclopropylsulfonyl-2-[(3S,4R)-4-hydroxy-3-[[5-(2-methyl-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-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide has a molecular weight of 561.69 g/mol, XLogP of 4.69, 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-(2-methyl-1,3-thiazol-5-yl)-2-pyridinyl]methyl]-3,4-dihydro-2H-chromen-7-yl]benzamide is sourced from PubChem (CID 129203541), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).