propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate

C19H28N2O6S — CID 56536517

IUPACpropan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OC(C)C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H28N2O6S/c1-14(2)27-18(22)13-20-19(23)15-8-9-16(26-3)17(12-15)28(24,25)21-10-6-4-5-7-11-21/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,20,23)
InChIKeyADKDTUSMRJKRHQ-UHFFFAOYSA-N
MW412.51 g/mol
LogP1.94
Rot. Bonds7

About propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate

propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate (PubChem CID 56536517) has the molecular formula C19H28N2O6S and a molecular weight of 412.51 g/mol. Its IUPAC name is propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate.

Molecular Properties

Compound Namepropan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate
PubChem CID56536517
Molecular FormulaC19H28N2O6S
Molecular Weight412.51 g/mol
Exact Mass412.17
IUPAC Namepropan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate
SMILESCOc1ccc(C(=O)NCC(=O)OC(C)C)cc1S(=O)(=O)N1CCCCCC1
InChIInChI=1S/C19H28N2O6S/c1-14(2)27-18(22)13-20-19(23)15-8-9-16(26-3)17(12-15)28(24,25)21-10-6-4-5-7-11-21/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,20,23)
InChIKeyADKDTUSMRJKRHQ-UHFFFAOYSA-N
XLogP1.94
TPSA102.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 51.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

3-(azepan-1-ylsulfonyl)-N-[2-(ethylamino)-2-oxoethyl]-4-methoxybenzamide
CID 18145727
4-methoxy-N-[2-(methylamino)propyl]-3-pyrrolidin-1-ylsulfonylbenzamide;hydrochloride
CID 120831442
N-(3-hydroxypropyl)-4-methoxy-3-piperidin-1-ylsulfonylbenzamide
CID 18892154
N-[(2R)-2-cyanopropyl]-4-methoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 95765010
3-(azepan-1-ylsulfonyl)-N,4-dimethoxybenzamide
CID 33100558
3-(azepan-1-ylsulfonyl)-4-methoxy-N-(2-methylbutan-2-yl)benzamide
CID 26880737
4-methoxy-N-(7-methyloctyl)-3-pyrrolidin-1-ylsulfonylbenzamide
CID 36618425
4-methoxy-N-[(2S)-1-piperidin-1-ylpropan-2-yl]-3-pyrrolidin-1-ylsulfonylbenzamide
CID 35121300
4-methoxy-N-pentyl-3-pyrrolidin-1-ylsulfonylbenzamide
CID 40742279
N-(1-amino-2-methylpropan-2-yl)-3-(azepan-1-ylsulfonyl)-4-methoxybenzamide
CID 119522835
N,4-dimethoxy-3-pyrrolidin-1-ylsulfonylbenzamide
CID 27745107
3,4-dimethoxy-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)benzamide
CID 26174301

Frequently Asked Questions

What is the IUPAC name of propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate?
The IUPAC name of propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate (CID 56536517) is propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate.
What is the SMILES notation for propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate?
The canonical SMILES for propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate is COc1ccc(C(=O)NCC(=O)OC(C)C)cc1S(=O)(=O)N1CCCCCC1.
What is the InChIKey of propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate?
The InChIKey is ADKDTUSMRJKRHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H28N2O6S/c1-14(2)27-18(22)13-20-19(23)15-8-9-16(26-3)17(12-15)28(24,25)21-10-6-4-5-7-11-21/h8-9,12,14H,4-7,10-11,13H2,1-3H3,(H,20,23).
What are the key properties of propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate?
propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate has a molecular weight of 412.51 g/mol, XLogP of 1.94, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl 2-[[3-(azepan-1-ylsulfonyl)-4-methoxybenzoyl]amino]acetate is sourced from PubChem (CID 56536517), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).