2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride

C22H27Cl2N3O4S2 — CID 69245928

IUPAC2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride
SMILESCl.O=C1[C@@H](N(CCO)S(=O)(=O)C=Cc2ccc(Cl)s2)CCN1c1ccc2c(c1)CCCNC2
InChIInChI=1S/C22H26ClN3O4S2.ClH/c23-21-6-5-19(31-21)8-13-32(29,30)26(11-12-27)20-7-10-25(22(20)28)18-4-3-17-15-24-9-1-2-16(17)14-18;/h3-6,8,13-14,20,24,27H,1-2,7,9-12,15H2;1H/t20-;/m0./s1
InChIKeyNGTZMSFGWWNVQN-BDQAORGHSA-N
MW532.52 g/mol
LogP3.26
Rot. Bonds7

About 2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride

2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride (PubChem CID 69245928) has the molecular formula C22H27Cl2N3O4S2 and a molecular weight of 532.52 g/mol. Its IUPAC name is 2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride.

Molecular Properties

Compound Name2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride
PubChem CID69245928
Molecular FormulaC22H27Cl2N3O4S2
Molecular Weight532.52 g/mol
Exact Mass531.08
IUPAC Name2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride
SMILESCl.O=C1[C@@H](N(CCO)S(=O)(=O)C=Cc2ccc(Cl)s2)CCN1c1ccc2c(c1)CCCNC2
InChIInChI=1S/C22H26ClN3O4S2.ClH/c23-21-6-5-19(31-21)8-13-32(29,30)26(11-12-27)20-7-10-25(22(20)28)18-4-3-17-15-24-9-1-2-16(17)14-18;/h3-6,8,13-14,20,24,27H,1-2,7,9-12,15H2;1H/t20-;/m0./s1
InChIKeyNGTZMSFGWWNVQN-BDQAORGHSA-N
XLogP3.26
TPSA89.95 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.52
LogP ≤ 53.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride?
The IUPAC name of 2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride (CID 69245928) is 2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride.
What is the SMILES notation for 2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride?
The canonical SMILES for 2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride is Cl.O=C1[C@@H](N(CCO)S(=O)(=O)C=Cc2ccc(Cl)s2)CCN1c1ccc2c(c1)CCCNC2.
What is the InChIKey of 2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride?
The InChIKey is NGTZMSFGWWNVQN-BDQAORGHSA-N. The full InChI is InChI=1S/C22H26ClN3O4S2.ClH/c23-21-6-5-19(31-21)8-13-32(29,30)26(11-12-27)20-7-10-25(22(20)28)18-4-3-17-15-24-9-1-2-16(17)14-18;/h3-6,8,13-14,20,24,27H,1-2,7,9-12,15H2;1H/t20-;/m0./s1.
What are the key properties of 2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride?
2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride has a molecular weight of 532.52 g/mol, XLogP of 3.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-chlorothiophen-2-yl)-N-(2-hydroxyethyl)-N-[(3S)-2-oxo-1-(2,3,4,5-tetrahydro-1H-2-benzazepin-7-yl)pyrrolidin-3-yl]ethenesulfonamide;hydrochloride is sourced from PubChem (CID 69245928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).