2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride

C19H21ClN2O3S — CID 87229726

IUPAC2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride
SMILESCCN1CCc2c(NC(=O)c3ccccc3C)ccc(S(=O)(=O)Cl)c2C1
InChIInChI=1S/C19H21ClN2O3S/c1-3-22-11-10-15-16(12-22)18(26(20,24)25)9-8-17(15)21-19(23)14-7-5-4-6-13(14)2/h4-9H,3,10-12H2,1-2H3,(H,21,23)
InChIKeyVPUHNAQVDBYLQI-UHFFFAOYSA-N
MW392.91 g/mol
LogP3.55
Rot. Bonds4

About 2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride

2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride (PubChem CID 87229726) has the molecular formula C19H21ClN2O3S and a molecular weight of 392.91 g/mol. Its IUPAC name is 2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride.

Molecular Properties

Compound Name2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride
PubChem CID87229726
Molecular FormulaC19H21ClN2O3S
Molecular Weight392.91 g/mol
Exact Mass392.10
IUPAC Name2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride
SMILESCCN1CCc2c(NC(=O)c3ccccc3C)ccc(S(=O)(=O)Cl)c2C1
InChIInChI=1S/C19H21ClN2O3S/c1-3-22-11-10-15-16(12-22)18(26(20,24)25)9-8-17(15)21-19(23)14-7-5-4-6-13(14)2/h4-9H,3,10-12H2,1-2H3,(H,21,23)
InChIKeyVPUHNAQVDBYLQI-UHFFFAOYSA-N
XLogP3.55
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.91
LogP ≤ 53.55
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalene-1-sulfonic acid
CID 59656534
N-[4-(cyclohexylmethylsulfamoyl)-5,6,7,8-tetrahydronaphthalen-1-yl]-2-methylbenzamide
CID 59656336
N,N-dimethyl-2-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]piperidine-1-carboxamide
CID 90949290
ethyl (5S)-5-[[4-[(2-methylbenzoyl)amino]-5,6,7,8-tetrahydronaphthalen-1-yl]sulfonylamino]-9-azadispiro[2.0.24.43]decane-9-carboxylate
CID 142919232
tert-butyl 3-[[7-[(2-methylbenzoyl)amino]-2,3-dihydro-1H-inden-4-yl]sulfonylamino]pyrrolidine-1-carboxylate
CID 59717999
ethyl 1-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-3-carboxylate
CID 154455942
2-methyl-N-[4-[1-(4-methylpiperidin-1-yl)propan-2-ylsulfamoyl]naphthalen-1-yl]benzamide
CID 167339772
ethyl 4-methyl-4-[[4-[(2-methylbenzoyl)amino]naphthalen-1-yl]sulfonylamino]piperidine-1-carboxylate
CID 59656535
2-methyl-N-[2-(2-morpholin-4-ylethylcarbamoyl)phenyl]benzamide
CID 27241616
N-[4-[(1-benzyl-3,3-dimethylpiperidin-4-yl)sulfamoyl]naphthalen-1-yl]-2-methylbenzamide
CID 59656462
2-methyl-N-(2-sulfamoylphenyl)benzamide
CID 61130901
4-[(2-methylbenzoyl)amino]benzenesulfonyl chloride
CID 13467302

Frequently Asked Questions

What is the IUPAC name of 2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride?
The IUPAC name of 2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride (CID 87229726) is 2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride.
What is the SMILES notation for 2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride?
The canonical SMILES for 2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride is CCN1CCc2c(NC(=O)c3ccccc3C)ccc(S(=O)(=O)Cl)c2C1.
What is the InChIKey of 2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride?
The InChIKey is VPUHNAQVDBYLQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21ClN2O3S/c1-3-22-11-10-15-16(12-22)18(26(20,24)25)9-8-17(15)21-19(23)14-7-5-4-6-13(14)2/h4-9H,3,10-12H2,1-2H3,(H,21,23).
What are the key properties of 2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride?
2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride has a molecular weight of 392.91 g/mol, XLogP of 3.55, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-5-[(2-methylbenzoyl)amino]-3,4-dihydro-1H-isoquinoline-8-sulfonyl chloride is sourced from PubChem (CID 87229726), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).