4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide

C42H50N4O8S2 — CID 124837249

IUPAC4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
SMILESCOc1cc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c(OC)c2)ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C42H50N4O8S2/c1-27-19-28(2)24-45(23-27)55(49,50)35-13-7-31(8-14-35)41(47)43-37-17-11-33(21-39(37)53-5)34-12-18-38(40(22-34)54-6)44-42(48)32-9-15-36(16-10-32)56(51,52)46-25-29(3)20-30(4)26-46/h7-18,21-22,27-30H,19-20,23-26H2,1-6H3,(H,43,47)(H,44,48)/t27-,28-,29-,30-/m1/s1
InChIKeyKACJPWDCCGPLCP-SKKKGAJSSA-N
MW803.02 g/mol
LogP7.21
Rot. Bonds11

About 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide

4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide (PubChem CID 124837249) has the molecular formula C42H50N4O8S2 and a molecular weight of 803.02 g/mol. Its IUPAC name is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide.

Molecular Properties

Compound Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
PubChem CID124837249
Molecular FormulaC42H50N4O8S2
Molecular Weight803.02 g/mol
Exact Mass802.31
IUPAC Name4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
SMILESCOc1cc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c(OC)c2)ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1
InChIInChI=1S/C42H50N4O8S2/c1-27-19-28(2)24-45(23-27)55(49,50)35-13-7-31(8-14-35)41(47)43-37-17-11-33(21-39(37)53-5)34-12-18-38(40(22-34)54-6)44-42(48)32-9-15-36(16-10-32)56(51,52)46-25-29(3)20-30(4)26-46/h7-18,21-22,27-30H,19-20,23-26H2,1-6H3,(H,43,47)(H,44,48)/t27-,28-,29-,30-/m1/s1
InChIKeyKACJPWDCCGPLCP-SKKKGAJSSA-N
XLogP7.21
TPSA151.42 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds11
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500803.02
LogP ≤ 57.21
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Analyze 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide with MolForge

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Related Compounds

4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
CID 3635341
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-methoxy-4-nitrophenyl)benzamide
CID 42100756
N-(2,4-dimethylphenyl)-4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylbenzamide
CID 7788396
4-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-(4-methoxy-3-sulfamoylphenyl)benzamide
CID 4849252
N-(2-chloro-4-methylphenyl)-4-(3,5-dimethylpiperidin-1-yl)sulfonylbenzamide
CID 18225328
N-(2,4-dimethoxyphenyl)-4-(4-methylpiperidin-1-yl)sulfonylbenzamide
CID 71904717
4-ethylsulfonyl-N-[4-[4-[(4-ethylsulfonylbenzoyl)amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide
CID 43981188
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide
CID 7961551
4-[(3S,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide
CID 7961547
4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(5-fluoro-2-methylphenyl)benzamide
CID 7961549
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-(4-methoxy-3-methylphenyl)-1,3-thiazol-2-yl]benzamide
CID 41038226
N-[4-[(3S,5S)-3,5-dimethylpiperidin-1-yl]sulfonylphenyl]-4-methoxy-3-nitrobenzamide
CID 41080620

Frequently Asked Questions

What is the IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide?
The IUPAC name of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide (CID 124837249) is 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide.
What is the SMILES notation for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide?
The canonical SMILES for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide is COc1cc(-c2ccc(NC(=O)c3ccc(S(=O)(=O)N4C[C@H](C)C[C@@H](C)C4)cc3)c(OC)c2)ccc1NC(=O)c1ccc(S(=O)(=O)N2C[C@H](C)C[C@@H](C)C2)cc1.
What is the InChIKey of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide?
The InChIKey is KACJPWDCCGPLCP-SKKKGAJSSA-N. The full InChI is InChI=1S/C42H50N4O8S2/c1-27-19-28(2)24-45(23-27)55(49,50)35-13-7-31(8-14-35)41(47)43-37-17-11-33(21-39(37)53-5)34-12-18-38(40(22-34)54-6)44-42(48)32-9-15-36(16-10-32)56(51,52)46-25-29(3)20-30(4)26-46/h7-18,21-22,27-30H,19-20,23-26H2,1-6H3,(H,43,47)(H,44,48)/t27-,28-,29-,30-/m1/s1.
What are the key properties of 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide?
4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide has a molecular weight of 803.02 g/mol, XLogP of 7.21, 11 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[4-[4-[[4-[(3R,5R)-3,5-dimethylpiperidin-1-yl]sulfonylbenzoyl]amino]-3-methoxyphenyl]-2-methoxyphenyl]benzamide is sourced from PubChem (CID 124837249), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).