ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate

C23H27ClN2O5S — CID 28634134

IUPACethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)ccc1Cl
InChIInChI=1S/C23H27ClN2O5S/c1-3-31-23(28)20-14-17(9-11-21(20)24)25-22(27)19-15-18(10-8-16(19)2)32(29,30)26-12-6-4-5-7-13-26/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,25,27)
InChIKeyUWSFOQRDSYZFIX-UHFFFAOYSA-N
MW479.00 g/mol
LogP4.64
Rot. Bonds6

About ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate

ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate (PubChem CID 28634134) has the molecular formula C23H27ClN2O5S and a molecular weight of 479.00 g/mol. Its IUPAC name is ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate.

Molecular Properties

Compound Nameethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate
PubChem CID28634134
Molecular FormulaC23H27ClN2O5S
Molecular Weight479.00 g/mol
Exact Mass478.13
IUPAC Nameethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate
SMILESCCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)ccc1Cl
InChIInChI=1S/C23H27ClN2O5S/c1-3-31-23(28)20-14-17(9-11-21(20)24)25-22(27)19-15-18(10-8-16(19)2)32(29,30)26-12-6-4-5-7-13-26/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,25,27)
InChIKeyUWSFOQRDSYZFIX-UHFFFAOYSA-N
XLogP4.64
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500479.00
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

methyl 2-chloro-5-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]benzoate
CID 38238302
ethyl 2-chloro-5-[(2-methoxy-5-morpholin-4-ylsulfonylbenzoyl)amino]benzoate
CID 46764473
N-(3,5-dimethylphenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 29176549
5-(azepan-1-ylsulfonyl)-N-(4-methoxyphenyl)-2-methylbenzamide
CID 53281671
N-(4-iodophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 26638354
N-(3-chloro-4-methylphenyl)-2-methoxy-5-piperidin-1-ylsulfonylbenzamide
CID 28591009
N-(3,5-dimethylphenyl)-2-methyl-5-pyrrolidin-1-ylsulfonylbenzamide
CID 26696294
ethyl 2-chloro-5-[[(3S)-1-(4-methylphenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 100665355
ethyl 2-chloro-5-[[1-(4-chlorophenyl)sulfonylpiperidine-3-carbonyl]amino]benzoate
CID 133189497
N-[4-[(5-chloro-2-methylphenyl)sulfamoyl]phenyl]-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 43882515
ethyl (E)-3-[4-[(2-chloro-5-pyrrolidin-1-ylsulfonylbenzoyl)amino]phenyl]prop-2-enoate
CID 27902482
N-(3,5-difluorophenyl)-2-methyl-5-piperidin-1-ylsulfonylbenzamide
CID 27906905

Frequently Asked Questions

What is the IUPAC name of ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate?
The IUPAC name of ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate (CID 28634134) is ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate.
What is the SMILES notation for ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate?
The canonical SMILES for ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate is CCOC(=O)c1cc(NC(=O)c2cc(S(=O)(=O)N3CCCCCC3)ccc2C)ccc1Cl.
What is the InChIKey of ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate?
The InChIKey is UWSFOQRDSYZFIX-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H27ClN2O5S/c1-3-31-23(28)20-14-17(9-11-21(20)24)25-22(27)19-15-18(10-8-16(19)2)32(29,30)26-12-6-4-5-7-13-26/h8-11,14-15H,3-7,12-13H2,1-2H3,(H,25,27).
What are the key properties of ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate?
ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate has a molecular weight of 479.00 g/mol, XLogP of 4.64, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 5-[[5-(azepan-1-ylsulfonyl)-2-methylbenzoyl]amino]-2-chlorobenzoate is sourced from PubChem (CID 28634134), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).