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

C19H28N2O5S — CID 119954664

IUPAC2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H28N2O5S/c1-3-15(2)21(14-18(22)23)19(24)16-9-8-10-17(13-16)27(25,26)20-11-6-4-5-7-12-20/h8-10,13,15H,3-7,11-12,14H2,1-2H3,(H,22,23)
InChIKeySJGAFAUSBWSKIR-UHFFFAOYSA-N
MW396.51 g/mol
LogP2.58
Rot. Bonds7

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

2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid (PubChem CID 119954664) has the molecular formula C19H28N2O5S and a molecular weight of 396.51 g/mol. Its IUPAC name is 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid.

Molecular Properties

Compound Name2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid
PubChem CID119954664
Molecular FormulaC19H28N2O5S
Molecular Weight396.51 g/mol
Exact Mass396.17
IUPAC Name2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid
SMILESCCC(C)N(CC(=O)O)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1
InChIInChI=1S/C19H28N2O5S/c1-3-15(2)21(14-18(22)23)19(24)16-9-8-10-17(13-16)27(25,26)20-11-6-4-5-7-12-20/h8-10,13,15H,3-7,11-12,14H2,1-2H3,(H,22,23)
InChIKeySJGAFAUSBWSKIR-UHFFFAOYSA-N
XLogP2.58
TPSA94.99 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.51
LogP ≤ 52.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-[[3-(azepan-1-ylsulfonyl)benzoyl]-propylamino]acetic acid
CID 119205568
N-phenyl-3-piperidin-1-ylsulfonyl-N-propan-2-ylbenzamide
CID 55362996
N-[(2R)-butan-2-yl]-3-piperidin-1-ylsulfonylbenzamide
CID 34269316
N-[2-(dimethylamino)-2-oxoethyl]-N-methyl-3-piperidin-1-ylsulfonylbenzamide
CID 9226975
2-[[3-(4-acetylpiperazin-1-yl)sulfonylbenzoyl]-methylamino]acetic acid
CID 119346189
N-[2-oxo-2-(propan-2-ylamino)ethyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 9301531
N-[(2S)-2-phenylpropyl]-3-piperidin-1-ylsulfonylbenzamide
CID 9302186
N-ethyl-N-(3-methylphenyl)-3-piperidin-1-ylsulfonylbenzamide
CID 109063269
2-[butan-2-yl-(5-methyl-4-pyrrolidin-1-ylsulfonylfuran-2-carbonyl)amino]acetic acid
CID 119954814
3-(azepan-1-ylsulfonyl)-N-[(2R)-2-(ethylamino)propyl]benzamide
CID 120651231
N-[(2S)-2-hydroxypropyl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 86781822
3-(azepan-1-ylsulfonyl)-N-(cyclohexylmethyl)-N-methylbenzamide
CID 36553254

Frequently Asked Questions

What is the IUPAC name of 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid?
The IUPAC name of 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid (CID 119954664) is 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid.
What is the SMILES notation for 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid?
The canonical SMILES for 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid is CCC(C)N(CC(=O)O)C(=O)c1cccc(S(=O)(=O)N2CCCCCC2)c1.
What is the InChIKey of 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid?
The InChIKey is SJGAFAUSBWSKIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O5S/c1-3-15(2)21(14-18(22)23)19(24)16-9-8-10-17(13-16)27(25,26)20-11-6-4-5-7-12-20/h8-10,13,15H,3-7,11-12,14H2,1-2H3,(H,22,23).
What are the key properties of 2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid?
2-[[3-(azepan-1-ylsulfonyl)benzoyl]-butan-2-ylamino]acetic acid has a molecular weight of 396.51 g/mol, XLogP of 2.58, 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]-butan-2-ylamino]acetic acid is sourced from PubChem (CID 119954664), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).