2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid

C18H28N2O5S — CID 122070329

IUPAC2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid
SMILESCOc1c(C)cc(S(=O)(=O)N2CCCC(N(C)CC(=O)O)CC2)cc1C
InChIInChI=1S/C18H28N2O5S/c1-13-10-16(11-14(2)18(13)25-4)26(23,24)20-8-5-6-15(7-9-20)19(3)12-17(21)22/h10-11,15H,5-9,12H2,1-4H3,(H,21,22)
InChIKeyBKNJAMBHSABAOZ-UHFFFAOYSA-N
MW384.50 g/mol
LogP1.87
Rot. Bonds6

About 2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid

2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid (PubChem CID 122070329) has the molecular formula C18H28N2O5S and a molecular weight of 384.50 g/mol. Its IUPAC name is 2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid.

Molecular Properties

Compound Name2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid
PubChem CID122070329
Molecular FormulaC18H28N2O5S
Molecular Weight384.50 g/mol
Exact Mass384.17
IUPAC Name2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid
SMILESCOc1c(C)cc(S(=O)(=O)N2CCCC(N(C)CC(=O)O)CC2)cc1C
InChIInChI=1S/C18H28N2O5S/c1-13-10-16(11-14(2)18(13)25-4)26(23,24)20-8-5-6-15(7-9-20)19(3)12-17(21)22/h10-11,15H,5-9,12H2,1-4H3,(H,21,22)
InChIKeyBKNJAMBHSABAOZ-UHFFFAOYSA-N
XLogP1.87
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500384.50
LogP ≤ 51.87
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

N-(cyclopropylmethyl)-1-(4-methoxy-3,5-dimethylphenyl)sulfonylpiperidin-4-amine;hydrochloride
CID 119987781
2-[cyclopropyl-[1-(3,4-dimethylphenyl)sulfonylpiperidine-4-carbonyl]amino]acetic acid
CID 119195449
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-3-methylsulfonylpyrrolidine
CID 90584719
N-cyclopentyl-N-cyclopropyl-4-methoxy-3,5-dimethylbenzenesulfonamide
CID 112823173
2-[cyclopropyl-(2-methyl-5-piperidin-1-ylsulfonylbenzoyl)amino]acetic acid
CID 119194905
N-cyclohexyl-1-(3,4-dimethylphenyl)sulfonyl-N-methylpiperidine-4-carboxamide
CID 51147994
2-[ethyl-[1-(4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid;hydrochloride
CID 129008374
2-[cycloheptyl(methyl)amino]acetic acid
CID 43409736
1-(4-methoxy-3,5-dimethylphenyl)sulfonyl-4-(2-phenylethyl)piperazine
CID 112823091
[4-(4-methoxy-3,5-dimethylphenyl)sulfonyl-1,4-diazepan-1-yl]-(3-methylphenyl)methanone
CID 112823143
2-[ethyl-[1-(3-fluoro-4-methoxyphenyl)sulfonylpiperidin-4-yl]amino]acetic acid
CID 128997282
1-(4-methoxy-3-methylphenyl)sulfonylpiperidine-4-carboxylic acid
CID 972845

Frequently Asked Questions

What is the IUPAC name of 2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid?
The IUPAC name of 2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid (CID 122070329) is 2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid.
What is the SMILES notation for 2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid?
The canonical SMILES for 2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid is COc1c(C)cc(S(=O)(=O)N2CCCC(N(C)CC(=O)O)CC2)cc1C.
What is the InChIKey of 2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid?
The InChIKey is BKNJAMBHSABAOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H28N2O5S/c1-13-10-16(11-14(2)18(13)25-4)26(23,24)20-8-5-6-15(7-9-20)19(3)12-17(21)22/h10-11,15H,5-9,12H2,1-4H3,(H,21,22).
What are the key properties of 2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid?
2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid has a molecular weight of 384.50 g/mol, XLogP of 1.87, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[1-(4-methoxy-3,5-dimethylphenyl)sulfonylazepan-4-yl]-methylamino]acetic acid is sourced from PubChem (CID 122070329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).