5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide

C23H27NO7S2 — CID 121232429

IUPAC5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide
SMILESCOc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)NS(=O)(=O)[C@@H]1CCC[C@@H](OC)C1
InChIInChI=1S/C23H27NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h9-10,13-15,17,25H,4,6,8,11-12H2,1-3H3,(H,24,26)/t15-,17-/m1/s1
InChIKeyCOCQFOUTOAHOEQ-NVXWUHKLSA-N
MW493.60 g/mol
LogP2.79
Rot. Bonds7

About 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide

5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide (PubChem CID 121232429) has the molecular formula C23H27NO7S2 and a molecular weight of 493.60 g/mol. Its IUPAC name is 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide.

Molecular Properties

Compound Name5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide
PubChem CID121232429
Molecular FormulaC23H27NO7S2
Molecular Weight493.60 g/mol
Exact Mass493.12
IUPAC Name5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide
SMILESCOc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)NS(=O)(=O)[C@@H]1CCC[C@@H](OC)C1
InChIInChI=1S/C23H27NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h9-10,13-15,17,25H,4,6,8,11-12H2,1-3H3,(H,24,26)/t15-,17-/m1/s1
InChIKeyCOCQFOUTOAHOEQ-NVXWUHKLSA-N
XLogP2.79
TPSA111.16 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500493.60
LogP ≤ 52.79
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

5-(5-(3-Hydroxyprop-1-Yn-1-Yl)thiophen-2-Yl)-4-Methoxy-2-Methyl-N-(Methylsulfonyl)benzamide
CID 118797902
5-[5-(3-Hydroxyprop-1-Yn-1-Yl)thiophen-2-Yl]-2,4-Dimethoxy-N-[(3-Methoxyphenyl)sulfonyl]benzamide
CID 121232415
N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-4-methoxy-2-methylbenzamide
CID 127043024
N-(benzenesulfonyl)-5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxybenzamide
CID 127043025
2-Benzylsulfonyl-4,6-dimethoxybenzamide
CID 3520909
2,4-Dimethoxy-5-thiophen-2-ylbenzamide
CID 154572767
2-[1-(2-Methylphenyl)hexoxy]-4-(thiophen-3-ylmethoxy)benzamide
CID 91333192
2,4-Dimethoxybenzamide;3-methylthiophene-2-carboxylic acid
CID 174781114
2,4-dimethoxy-N-thiophen-2-ylsulfonylbenzamide
CID 47052035
2-[3-(Benzenesulfonyl)propoxy]-4-methoxybenzamide
CID 47066494

Frequently Asked Questions

What is the IUPAC name of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide?
The IUPAC name of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide (CID 121232429) is 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide.
What is the SMILES notation for 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide?
The canonical SMILES for 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide is COc1cc(OC)c(-c2ccc(C#CCO)s2)cc1C(=O)NS(=O)(=O)[C@@H]1CCC[C@@H](OC)C1.
What is the InChIKey of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide?
The InChIKey is COCQFOUTOAHOEQ-NVXWUHKLSA-N. The full InChI is InChI=1S/C23H27NO7S2/c1-29-15-6-4-8-17(12-15)33(27,28)24-23(26)19-13-18(20(30-2)14-21(19)31-3)22-10-9-16(32-22)7-5-11-25/h9-10,13-15,17,25H,4,6,8,11-12H2,1-3H3,(H,24,26)/t15-,17-/m1/s1.
What are the key properties of 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide?
5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide has a molecular weight of 493.60 g/mol, XLogP of 2.79, 7 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[5-(3-hydroxyprop-1-ynyl)thiophen-2-yl]-2,4-dimethoxy-N-[(1R,3R)-3-methoxycyclohexyl]sulfonylbenzamide is sourced from PubChem (CID 121232429), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).