N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide

C22H29NO4S — CID 60622145

IUPACN-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide
SMILESCC(C)CCOc1ccccc1CNC(=O)c1ccccc1S(=O)(=O)C(C)C
InChIInChI=1S/C22H29NO4S/c1-16(2)13-14-27-20-11-7-5-9-18(20)15-23-22(24)19-10-6-8-12-21(19)28(25,26)17(3)4/h5-12,16-17H,13-15H2,1-4H3,(H,23,24)
InChIKeySHABXKPCHGODCR-UHFFFAOYSA-N
MW403.54 g/mol
LogP4.22
Rot. Bonds9

About N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide

N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide (PubChem CID 60622145) has the molecular formula C22H29NO4S and a molecular weight of 403.54 g/mol. Its IUPAC name is N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide.

Molecular Properties

Compound NameN-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide
PubChem CID60622145
Molecular FormulaC22H29NO4S
Molecular Weight403.54 g/mol
Exact Mass403.18
IUPAC NameN-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide
SMILESCC(C)CCOc1ccccc1CNC(=O)c1ccccc1S(=O)(=O)C(C)C
InChIInChI=1S/C22H29NO4S/c1-16(2)13-14-27-20-11-7-5-9-18(20)15-23-22(24)19-10-6-8-12-21(19)28(25,26)17(3)4/h5-12,16-17H,13-15H2,1-4H3,(H,23,24)
InChIKeySHABXKPCHGODCR-UHFFFAOYSA-N
XLogP4.22
TPSA72.47 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.54
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[[2-(3-methylbutoxy)phenyl]methyl]-2-morpholin-4-ylbenzamide
CID 60621982
(2S)-2-amino-3,3-dimethyl-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759025
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-oxo-6-phenyl-1H-pyridine-3-carboxamide
CID 60622044
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-phenylmethoxypropanamide
CID 60618262
2-(4-aminophenyl)-N-[[2-(3-methylbutoxy)phenyl]methyl]acetamide
CID 119759010
N-[(2-methoxyphenyl)methyl]-2-methylsulfonylbenzamide
CID 18081414
3-bromo-N-[[2-(3-methylbutoxy)phenyl]methyl]thiophene-2-carboxamide
CID 60618416
2-cyclopentylsulfonyl-N-[[2-(3-methylbutoxy)phenyl]methyl]acetamide
CID 60622067
(2S)-2-amino-N-[[2-(3-methylbutoxy)phenyl]methyl]-4-methylsulfanylbutanamide
CID 119309297
4-(methylamino)-N-[[2-(3-methylbutoxy)phenyl]methyl]butanamide;hydrochloride
CID 119759011
N-(2-amino-2-methylpropyl)-2-propan-2-ylsulfonylbenzamide;hydrochloride
CID 119629770
N-[(6-methyl-2-pyridinyl)methyl]-2-propan-2-ylsulfonylbenzamide
CID 86820820

Frequently Asked Questions

What is the IUPAC name of N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide?
The IUPAC name of N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide (CID 60622145) is N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide.
What is the SMILES notation for N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide?
The canonical SMILES for N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide is CC(C)CCOc1ccccc1CNC(=O)c1ccccc1S(=O)(=O)C(C)C.
What is the InChIKey of N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide?
The InChIKey is SHABXKPCHGODCR-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO4S/c1-16(2)13-14-27-20-11-7-5-9-18(20)15-23-22(24)19-10-6-8-12-21(19)28(25,26)17(3)4/h5-12,16-17H,13-15H2,1-4H3,(H,23,24).
What are the key properties of N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide?
N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide has a molecular weight of 403.54 g/mol, XLogP of 4.22, 9 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[2-(3-methylbutoxy)phenyl]methyl]-2-propan-2-ylsulfonylbenzamide is sourced from PubChem (CID 60622145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).