N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide

C28H33N3O6S — CID 145027077

IUPACN-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide
SMILESCOc1cc(O)ccc1CN(C[C@H](O)CNC(=O)c1cccc(NS(C)(=O)=O)c1)C1Cc2ccccc2C1
InChIInChI=1S/C28H33N3O6S/c1-37-27-15-25(32)11-10-22(27)17-31(24-13-19-6-3-4-7-20(19)14-24)18-26(33)16-29-28(34)21-8-5-9-23(12-21)30-38(2,35)36/h3-12,15,24,26,30,32-33H,13-14,16-18H2,1-2H3,(H,29,34)/t26-/m1/s1
InChIKeyIRYMDOJOWAIICW-AREMUKBSSA-N
MW539.65 g/mol
LogP2.53
Rot. Bonds11

About N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide

N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide (PubChem CID 145027077) has the molecular formula C28H33N3O6S and a molecular weight of 539.65 g/mol. Its IUPAC name is N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide.

Molecular Properties

Compound NameN-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide
PubChem CID145027077
Molecular FormulaC28H33N3O6S
Molecular Weight539.65 g/mol
Exact Mass539.21
IUPAC NameN-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide
SMILESCOc1cc(O)ccc1CN(C[C@H](O)CNC(=O)c1cccc(NS(C)(=O)=O)c1)C1Cc2ccccc2C1
InChIInChI=1S/C28H33N3O6S/c1-37-27-15-25(32)11-10-22(27)17-31(24-13-19-6-3-4-7-20(19)14-24)18-26(33)16-29-28(34)21-8-5-9-23(12-21)30-38(2,35)36/h3-12,15,24,26,30,32-33H,13-14,16-18H2,1-2H3,(H,29,34)/t26-/m1/s1
InChIKeyIRYMDOJOWAIICW-AREMUKBSSA-N
XLogP2.53
TPSA128.20 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500539.65
LogP ≤ 52.53
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

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Related Compounds

6-chloro-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]pyrazine-2-carboxamide
CID 118929059
3-(methanesulfonamido)-N-[2-(2-methoxyphenyl)-2-piperidin-1-ylethyl]benzamide
CID 55950743
2-(1-acetylpiperidin-4-yl)imino-N-[3-[2,3-dihydro-1H-inden-2-yl-[(2,4-dimethoxyphenyl)methyl]amino]-2-hydroxypropyl]-1,3-dihydroazepine-7-carboxamide
CID 145027158
N-[(2,3-dimethoxyphenyl)methyl]-3-(methanesulfonamido)benzamide
CID 55583363
N-(cyclopropylmethyl)-3-(methanesulfonamido)benzamide
CID 33457615
N-[(3,4-dimethoxyphenyl)methyl]-3-(methanesulfonamido)benzamide
CID 38001059
N-[(5-ethoxy-2-methyl-2,3-dihydro-1-benzofuran-6-yl)methyl]-3-(methanesulfonamido)benzamide
CID 18118409
N-[2-(furan-2-yl)-2-hydroxyethyl]-3-(methanesulfonamido)benzamide
CID 78868922
N-[(2,3-dimethoxyphenyl)methyl]-3-(methanesulfonamido)-N-methylbenzamide
CID 18112138
N-ethyl-3-[[3-(methanesulfonamido)benzoyl]amino]benzamide
CID 18151214
N-[(2S)-2-(dimethylamino)-2-(2-methoxyphenyl)ethyl]-3-(propylsulfonylamino)benzamide
CID 39925941
3-(benzenesulfonamido)-N-[2-hydroxy-2-(4-hydroxy-3-methoxyphenyl)ethyl]benzamide
CID 18928962

Frequently Asked Questions

What is the IUPAC name of N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide?
The IUPAC name of N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide (CID 145027077) is N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide.
What is the SMILES notation for N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide?
The canonical SMILES for N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide is COc1cc(O)ccc1CN(C[C@H](O)CNC(=O)c1cccc(NS(C)(=O)=O)c1)C1Cc2ccccc2C1.
What is the InChIKey of N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide?
The InChIKey is IRYMDOJOWAIICW-AREMUKBSSA-N. The full InChI is InChI=1S/C28H33N3O6S/c1-37-27-15-25(32)11-10-22(27)17-31(24-13-19-6-3-4-7-20(19)14-24)18-26(33)16-29-28(34)21-8-5-9-23(12-21)30-38(2,35)36/h3-12,15,24,26,30,32-33H,13-14,16-18H2,1-2H3,(H,29,34)/t26-/m1/s1.
What are the key properties of N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide?
N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide has a molecular weight of 539.65 g/mol, XLogP of 2.53, 11 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-3-[2,3-dihydro-1H-inden-2-yl-[(4-hydroxy-2-methoxyphenyl)methyl]amino]-2-hydroxypropyl]-3-(methanesulfonamido)benzamide is sourced from PubChem (CID 145027077), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).