3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide

C22H34N2O5S — CID 100853032

IUPAC3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2CCC[C@@H](O)C2)cc1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C22H34N2O5S/c1-15-9-16(2)14-24(13-15)30(27,28)21-11-18(7-8-20(21)29-3)22(26)23-12-17-5-4-6-19(25)10-17/h7-8,11,15-17,19,25H,4-6,9-10,12-14H2,1-3H3,(H,23,26)/t15-,16+,17-,19-/m1/s1
InChIKeyOIELMUHWJOVRFQ-SFNKJDCFSA-N
MW438.59 g/mol
LogP2.64
Rot. Bonds6

About 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide

3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide (PubChem CID 100853032) has the molecular formula C22H34N2O5S and a molecular weight of 438.59 g/mol. Its IUPAC name is 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide.

Molecular Properties

Compound Name3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide
PubChem CID100853032
Molecular FormulaC22H34N2O5S
Molecular Weight438.59 g/mol
Exact Mass438.22
IUPAC Name3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide
SMILESCOc1ccc(C(=O)NC[C@@H]2CCC[C@@H](O)C2)cc1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1
InChIInChI=1S/C22H34N2O5S/c1-15-9-16(2)14-24(13-15)30(27,28)21-11-18(7-8-20(21)29-3)22(26)23-12-17-5-4-6-19(25)10-17/h7-8,11,15-17,19,25H,4-6,9-10,12-14H2,1-3H3,(H,23,26)/t15-,16+,17-,19-/m1/s1
InChIKeyOIELMUHWJOVRFQ-SFNKJDCFSA-N
XLogP2.64
TPSA95.94 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.59
LogP ≤ 52.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-prop-2-enylbenzamide
CID 51157554
N-[2-(dimethylamino)-2-oxoethyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 55408650
3-hydroxy-N-[(3-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 103728999
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-N-ethoxy-4-methoxybenzamide
CID 51279171
N-[(2,4-dimethoxyphenyl)methyl]-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxybenzamide
CID 46590391
3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N'-(3-methylbutanoyl)benzohydrazide
CID 46423752
N-cyclohexyl-3-(3,5-dimethylpiperidin-1-yl)sulfonyl-4-methoxy-N-methylbenzamide
CID 55334509
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-(2-ethyl-6-methylphenyl)-4-methoxybenzamide
CID 26086684
4-methoxy-N-(piperidin-3-ylmethyl)-3-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 119462339
N-[(3-hydroxycyclopentyl)methyl]-3,4-dimethoxybenzamide
CID 103280095
N-[(3-hydroxycyclohexyl)methyl]-4-methoxybenzamide
CID 103691139
N-[[(1S,3R)-3-[[(3,4-dimethoxybenzoyl)amino]methyl]cyclohexyl]methyl]-3,4-dimethoxybenzamide
CID 1104771

Frequently Asked Questions

What is the IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide?
The IUPAC name of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide (CID 100853032) is 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide.
What is the SMILES notation for 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide?
The canonical SMILES for 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide is COc1ccc(C(=O)NC[C@@H]2CCC[C@@H](O)C2)cc1S(=O)(=O)N1C[C@H](C)C[C@H](C)C1.
What is the InChIKey of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide?
The InChIKey is OIELMUHWJOVRFQ-SFNKJDCFSA-N. The full InChI is InChI=1S/C22H34N2O5S/c1-15-9-16(2)14-24(13-15)30(27,28)21-11-18(7-8-20(21)29-3)22(26)23-12-17-5-4-6-19(25)10-17/h7-8,11,15-17,19,25H,4-6,9-10,12-14H2,1-3H3,(H,23,26)/t15-,16+,17-,19-/m1/s1.
What are the key properties of 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide?
3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide has a molecular weight of 438.59 g/mol, XLogP of 2.64, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3R,5S)-3,5-dimethylpiperidin-1-yl]sulfonyl-N-[[(1R,3R)-3-hydroxycyclohexyl]methyl]-4-methoxybenzamide is sourced from PubChem (CID 100853032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).