2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate

C27H28ClN3O6S — CID 22903488

IUPAC2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OCCOS(C)(=O)=O)c3cc(Cl)ccc32)cn1
InChIInChI=1S/C27H28ClN3O6S/c1-18-6-3-4-7-21(18)26(32)30-25-12-9-19(17-29-25)27(33)31-13-5-8-24(36-14-15-37-38(2,34)35)22-16-20(28)10-11-23(22)31/h3-4,6-7,9-12,16-17,24H,5,8,13-15H2,1-2H3,(H,29,30,32)
InChIKeyMWDWKHNBUYFXSU-UHFFFAOYSA-N
MW558.06 g/mol
LogP4.77
Rot. Bonds8

About 2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate

2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate (PubChem CID 22903488) has the molecular formula C27H28ClN3O6S and a molecular weight of 558.06 g/mol. Its IUPAC name is 2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate.

Molecular Properties

Compound Name2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate
PubChem CID22903488
Molecular FormulaC27H28ClN3O6S
Molecular Weight558.06 g/mol
Exact Mass557.14
IUPAC Name2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate
SMILESCc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OCCOS(C)(=O)=O)c3cc(Cl)ccc32)cn1
InChIInChI=1S/C27H28ClN3O6S/c1-18-6-3-4-7-21(18)26(32)30-25-12-9-19(17-29-25)27(33)31-13-5-8-24(36-14-15-37-38(2,34)35)22-16-20(28)10-11-23(22)31/h3-4,6-7,9-12,16-17,24H,5,8,13-15H2,1-2H3,(H,29,30,32)
InChIKeyMWDWKHNBUYFXSU-UHFFFAOYSA-N
XLogP4.77
TPSA114.90 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500558.06
LogP ≤ 54.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'Sulfonic_acid_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate?
The IUPAC name of 2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate (CID 22903488) is 2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate.
What is the SMILES notation for 2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate?
The canonical SMILES for 2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate is Cc1ccccc1C(=O)Nc1ccc(C(=O)N2CCCC(OCCOS(C)(=O)=O)c3cc(Cl)ccc32)cn1.
What is the InChIKey of 2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate?
The InChIKey is MWDWKHNBUYFXSU-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H28ClN3O6S/c1-18-6-3-4-7-21(18)26(32)30-25-12-9-19(17-29-25)27(33)31-13-5-8-24(36-14-15-37-38(2,34)35)22-16-20(28)10-11-23(22)31/h3-4,6-7,9-12,16-17,24H,5,8,13-15H2,1-2H3,(H,29,30,32).
What are the key properties of 2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate?
2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate has a molecular weight of 558.06 g/mol, XLogP of 4.77, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[7-chloro-1-[6-[(2-methylbenzoyl)amino]pyridine-3-carbonyl]-2,3,4,5-tetrahydro-1-benzazepin-5-yl]oxy]ethyl methanesulfonate is sourced from PubChem (CID 22903488), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).