2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid

C18H26N2O5S — CID 119205568

IUPAC2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H26N2O5S/c1-2-10-19(14-17(21)22)18(23)15-8-7-9-16(13-15)26(24,25)20-11-5-3-4-6-12-20/h7-9,13H,2-6,10-12,14H2,1H3,(H,21,22)
InChIKeyPAIHZYFFNIUCAW-UHFFFAOYSA-N
MW382.48 g/mol
LogP2.19
Rot. Bonds7

About 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid

2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid (PubChem CID 119205568) has the molecular formula C18H26N2O5S and a molecular weight of 382.48 g/mol. Its IUPAC name is 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid
PubChem CID119205568
Molecular FormulaC18H26N2O5S
Molecular Weight382.48 g/mol
Exact Mass382.16
IUPAC Name2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C18H26N2O5S/c1-2-10-19(14-17(21)22)18(23)15-8-7-9-16(13-15)26(24,25)20-11-5-3-4-6-12-20/h7-9,13H,2-6,10-12,14H2,1H3,(H,21,22)
InChIKeyPAIHZYFFNIUCAW-UHFFFAOYSA-N
XLogP2.19
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500382.48
LogP ≤ 52.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid
CID 119954664
N-benzyl-N-(2-phenylethyl)-3-piperidin-1-ylsulfonylbenzamide
CID 24980279
3-(azepan-1-ylsulfonyl)-N-ethyl-N-[(3-fluorophenyl)methyl]benzamide
CID 43028012
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975
2-methyl-5-piperidin-1-ylsulfonyl-N,N-dipropylbenzamide
CID 55347248
N-phenyl-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 55362996
3-piperidin-1-ylsulfonyl-N-propyl-N-pyrrolidin-3-ylbenzamide;hydrochloride
CID 119532378
2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119346189
3-(azepan-1-ylsulfonyl)-N-methyl-N-(2-phenoxyethyl)benzamide
CID 31213484
3-(2-methylmorpholin-4-yl)sulfonyl-N,N-dipropylbenzamide
CID 110343642
N-cyclopentyl-N-methyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 17465764
4-(azepan-1-ylsulfonyl)-N-[2-(2-methylanilino)-2-oxoethyl]-N-propylbenzamide
CID 24817036

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid?
The IUPAC name of 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid (CID 119205568) is 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid.
What is the SMILES notation for 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid?
The canonical SMILES for 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid?
The InChIKey is PAIHZYFFNIUCAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H26N2O5S/c1-2-10-19(14-17(21)22)18(23)15-8-7-9-16(13-15)26(24,25)20-11-5-3-4-6-12-20/h7-9,13H,2-6,10-12,14H2,1H3,(H,21,22).
What are the key properties of 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid?
2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid has a molecular weight of 382.48 g/mol, XLogP of 2.19, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid is sourced from PubChem (CID 119205568), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).