N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide

C22H35N3O4S — CID 93200691

IUPACN-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C22H35N3O4S/c1-6-17(5)23-22(27)20(24-21(26)19-9-7-8-16(4)14-19)18-10-12-25(13-11-18)30(28,29)15(2)3/h7-9,14-15,17-18,20H,6,10-13H2,1-5H3,(H,23,27)(H,24,26)/t17-,20+/m0/s1
InChIKeyFVEPWILYXAHQGK-FXAWDEMLSA-N
MW437.61 g/mol
LogP2.46
Rot. Bonds8

About N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide

N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide (PubChem CID 93200691) has the molecular formula C22H35N3O4S and a molecular weight of 437.61 g/mol. Its IUPAC name is N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide.

Molecular Properties

Compound NameN-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide
PubChem CID93200691
Molecular FormulaC22H35N3O4S
Molecular Weight437.61 g/mol
Exact Mass437.23
IUPAC NameN-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide
SMILESCC[C@H](C)NC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(S(=O)(=O)C(C)C)CC1
InChIInChI=1S/C22H35N3O4S/c1-6-17(5)23-22(27)20(24-21(26)19-9-7-8-16(4)14-19)18-10-12-25(13-11-18)30(28,29)15(2)3/h7-9,14-15,17-18,20H,6,10-13H2,1-5H3,(H,23,27)(H,24,26)/t17-,20+/m0/s1
InChIKeyFVEPWILYXAHQGK-FXAWDEMLSA-N
XLogP2.46
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500437.61
LogP ≤ 52.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Launch Full Analysis

Related Compounds

3-methyl-N-[(1S)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)-2-pyrrolidin-1-ylethyl]benzamide
CID 93200710
N-[(1S)-2-[[(2S)-butan-2-yl]amino]-1-[1-(4-fluorobenzoyl)piperidin-4-yl]-2-oxoethyl]-3-methylbenzamide
CID 93198889
N-[2-(butan-2-ylamino)-2-oxo-1-[1-(2-phenylacetyl)piperidin-4-yl]ethyl]-3-methylbenzamide
CID 42840409
N-[(1S)-2-[[(2R)-butan-2-yl]amino]-1-[1-(3-methylbenzoyl)piperidin-4-yl]-2-oxoethyl]-4-fluorobenzamide
CID 93196675
N-[(1S)-2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 93200661
N-[2-(2-methylpropylamino)-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-1,3-benzodioxole-5-carboxamide
CID 46020849
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2R)-butan-2-yl]amino]-2-oxoethyl]-4-methylbenzamide
CID 93199800
N-[(1S)-1-(1-benzoylpiperidin-4-yl)-2-[[(2S)-butan-2-yl]amino]-2-oxoethyl]benzamide
CID 93199443
N-[1-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-2-(3-methylbutan-2-ylamino)-2-oxoethyl]-3-methylbenzamide
CID 46020155
3-methyl-N-[(1S)-1-[1-(2-methylpropanoyl)piperidin-4-yl]-2-oxo-2-piperidin-1-ylethyl]benzamide
CID 93198790
4-methyl-N-[2-oxo-2-piperidin-1-yl-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]benzamide
CID 46020795
3-methyl-N-[(1R)-1-[1-(4-methylphenyl)sulfonylpiperidin-4-yl]-2-oxo-2-pyrrolidin-1-ylethyl]benzamide
CID 93200709

Frequently Asked Questions

What is the IUPAC name of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide?
The IUPAC name of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide (CID 93200691) is N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide.
What is the SMILES notation for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide?
The canonical SMILES for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide is CC[C@H](C)NC(=O)[C@H](NC(=O)c1cccc(C)c1)C1CCN(S(=O)(=O)C(C)C)CC1.
What is the InChIKey of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide?
The InChIKey is FVEPWILYXAHQGK-FXAWDEMLSA-N. The full InChI is InChI=1S/C22H35N3O4S/c1-6-17(5)23-22(27)20(24-21(26)19-9-7-8-16(4)14-19)18-10-12-25(13-11-18)30(28,29)15(2)3/h7-9,14-15,17-18,20H,6,10-13H2,1-5H3,(H,23,27)(H,24,26)/t17-,20+/m0/s1.
What are the key properties of N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide?
N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide has a molecular weight of 437.61 g/mol, XLogP of 2.46, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1R)-2-[[(2S)-butan-2-yl]amino]-2-oxo-1-(1-propan-2-ylsulfonylpiperidin-4-yl)ethyl]-3-methylbenzamide is sourced from PubChem (CID 93200691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).