6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride

C24H25Cl2N3O3S — CID 69241877

IUPAC6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride
SMILESCl.O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1)CNCCC2
InChIInChI=1S/C24H24ClN3O3S.ClH/c25-20-6-3-18-14-22(8-5-17(18)12-20)32(30,31)27-23-9-11-28(24(23)29)21-7-4-16-2-1-10-26-15-19(16)13-21;/h3-8,12-14,23,26-27H,1-2,9-11,15H2;1H/t23-;/m0./s1
InChIKeySFBIASFUBYPTLM-BQAIUKQQSA-N
MW506.46 g/mol
LogP4.03
Rot. Bonds4

About 6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride

6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride (PubChem CID 69241877) has the molecular formula C24H25Cl2N3O3S and a molecular weight of 506.46 g/mol. Its IUPAC name is 6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride.

Molecular Properties

Compound Name6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride
PubChem CID69241877
Molecular FormulaC24H25Cl2N3O3S
Molecular Weight506.46 g/mol
Exact Mass505.10
IUPAC Name6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride
SMILESCl.O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1)CNCCC2
InChIInChI=1S/C24H24ClN3O3S.ClH/c25-20-6-3-18-14-22(8-5-17(18)12-20)32(30,31)27-23-9-11-28(24(23)29)21-7-4-16-2-1-10-26-15-19(16)13-21;/h3-8,12-14,23,26-27H,1-2,9-11,15H2;1H/t23-;/m0./s1
InChIKeySFBIASFUBYPTLM-BQAIUKQQSA-N
XLogP4.03
TPSA78.51 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.46
LogP ≤ 54.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride?
The IUPAC name of 6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride (CID 69241877) is 6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride.
What is the SMILES notation for 6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride?
The canonical SMILES for 6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride is Cl.O=C1[C@@H](NS(=O)(=O)c2ccc3cc(Cl)ccc3c2)CCN1c1ccc2c(c1)CNCCC2.
What is the InChIKey of 6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride?
The InChIKey is SFBIASFUBYPTLM-BQAIUKQQSA-N. The full InChI is InChI=1S/C24H24ClN3O3S.ClH/c25-20-6-3-18-14-22(8-5-17(18)12-20)32(30,31)27-23-9-11-28(24(23)29)21-7-4-16-2-1-10-26-15-19(16)13-21;/h3-8,12-14,23,26-27H,1-2,9-11,15H2;1H/t23-;/m0./s1.
What are the key properties of 6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride?
6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride has a molecular weight of 506.46 g/mol, XLogP of 4.03, 4 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-8-yl)pyrrolidin-3-yl]naphthalene-2-sulfonamide;hydrochloride is sourced from PubChem (CID 69241877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).