N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide

C18H22N2O3S — CID 96550294

IUPACN-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide
SMILESCc1cccnc1[C@@H](NC(=O)c1cccc(S(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C18H22N2O3S/c1-12(2)16(17-13(3)7-6-10-19-17)20-18(21)14-8-5-9-15(11-14)24(4,22)23/h5-12,16H,1-4H3,(H,20,21)/t16-/m0/s1
InChIKeySZBPRBINTVCXSB-INIZCTEOSA-N
MW346.45 g/mol
LogP2.92
Rot. Bonds5

About N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide

N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide (PubChem CID 96550294) has the molecular formula C18H22N2O3S and a molecular weight of 346.45 g/mol. Its IUPAC name is N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide.

Molecular Properties

Compound NameN-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide
PubChem CID96550294
Molecular FormulaC18H22N2O3S
Molecular Weight346.45 g/mol
Exact Mass346.14
IUPAC NameN-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide
SMILESCc1cccnc1[C@@H](NC(=O)c1cccc(S(C)(=O)=O)c1)C(C)C
InChIInChI=1S/C18H22N2O3S/c1-12(2)16(17-13(3)7-6-10-19-17)20-18(21)14-8-5-9-15(11-14)24(4,22)23/h5-12,16H,1-4H3,(H,20,21)/t16-/m0/s1
InChIKeySZBPRBINTVCXSB-INIZCTEOSA-N
XLogP2.92
TPSA76.13 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500346.45
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-2-methyl-1-(3-methyl-2-pyridinyl)-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]propan-1-amine
CID 97232104
N-[1-(3,4-diethoxyphenyl)-2-methylpropyl]-3-methylsulfonylbenzamide
CID 55447557
N-(1-bromo-3-methylbutan-2-yl)-3-methylsulfonylbenzamide
CID 113276006
N-[(S)-[4-(fluoromethyl)phenyl]-(3-fluoro-2-pyridinyl)methyl]-3-methylsulfonylbenzamide
CID 90124825
N-[2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4-(4-methyl-1,3-thiazol-2-yl)benzamide
CID 86954423
methyl (2R)-2-[(3-methylsulfonylbenzoyl)amino]propanoate
CID 113257877
N-hydroxy-3-methylsulfonylbenzamide
CID 24692724
N-[4-(furan-2-yl)butan-2-yl]-3-methylsulfonylbenzamide
CID 18162440
N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-4,5,6,7-tetrahydro-1,2-benzoxazole-3-carboxamide
CID 96550308
(2S)-2-methyl-N-[(1R)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfanylpropanamide
CID 95628271
3-methyl-2-[(3-methylsulfonylbenzoyl)amino]pentanoic acid
CID 16774130
N-(1-bromo-4-methylpentan-2-yl)-3-methylsulfonylbenzamide
CID 114311708

Frequently Asked Questions

What is the IUPAC name of N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide?
The IUPAC name of N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide (CID 96550294) is N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide.
What is the SMILES notation for N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide?
The canonical SMILES for N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide is Cc1cccnc1[C@@H](NC(=O)c1cccc(S(C)(=O)=O)c1)C(C)C.
What is the InChIKey of N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide?
The InChIKey is SZBPRBINTVCXSB-INIZCTEOSA-N. The full InChI is InChI=1S/C18H22N2O3S/c1-12(2)16(17-13(3)7-6-10-19-17)20-18(21)14-8-5-9-15(11-14)24(4,22)23/h5-12,16H,1-4H3,(H,20,21)/t16-/m0/s1.
What are the key properties of N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide?
N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide has a molecular weight of 346.45 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S)-2-methyl-1-(3-methyl-2-pyridinyl)propyl]-3-methylsulfonylbenzamide is sourced from PubChem (CID 96550294), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).