4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide

C30H23Cl2N3O5S — CID 158304092

IUPAC4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C30H23Cl2N3O5S/c31-23-7-10-25(11-8-23)41(39,40)34-29(37)21-5-3-19(4-6-21)18-35-27(14-20-2-1-13-33-17-20)28(36)16-22-15-24(32)9-12-26(22)30(35)38/h1-13,15,17,27H,14,16,18H2,(H,34,37)/t27-/m1/s1
InChIKeyGMWCELUKMORBOH-HHHXNRCGSA-N
MW608.50 g/mol
LogP4.89
Rot. Bonds7

About 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide

4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide (PubChem CID 158304092) has the molecular formula C30H23Cl2N3O5S and a molecular weight of 608.50 g/mol. Its IUPAC name is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide.

Molecular Properties

Compound Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide
PubChem CID158304092
Molecular FormulaC30H23Cl2N3O5S
Molecular Weight608.50 g/mol
Exact Mass607.07
IUPAC Name4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide
SMILESO=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cccnc2)cc1
InChIInChI=1S/C30H23Cl2N3O5S/c31-23-7-10-25(11-8-23)41(39,40)34-29(37)21-5-3-19(4-6-21)18-35-27(14-20-2-1-13-33-17-20)28(36)16-22-15-24(32)9-12-26(22)30(35)38/h1-13,15,17,27H,14,16,18H2,(H,34,37)/t27-/m1/s1
InChIKeyGMWCELUKMORBOH-HHHXNRCGSA-N
XLogP4.89
TPSA113.51 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500608.50
LogP ≤ 54.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide?
The IUPAC name of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide (CID 158304092) is 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide.
What is the SMILES notation for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide?
The canonical SMILES for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide is O=C(NS(=O)(=O)c1ccc(Cl)cc1)c1ccc(CN2C(=O)c3ccc(Cl)cc3CC(=O)[C@H]2Cc2cccnc2)cc1.
What is the InChIKey of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide?
The InChIKey is GMWCELUKMORBOH-HHHXNRCGSA-N. The full InChI is InChI=1S/C30H23Cl2N3O5S/c31-23-7-10-25(11-8-23)41(39,40)34-29(37)21-5-3-19(4-6-21)18-35-27(14-20-2-1-13-33-17-20)28(36)16-22-15-24(32)9-12-26(22)30(35)38/h1-13,15,17,27H,14,16,18H2,(H,34,37)/t27-/m1/s1.
What are the key properties of 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide?
4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide has a molecular weight of 608.50 g/mol, XLogP of 4.89, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(3R)-7-chloro-1,4-dioxo-3-(pyridin-3-ylmethyl)-3,5-dihydro-2-benzazepin-2-yl]methyl]-N-(4-chlorophenyl)sulfonylbenzamide is sourced from PubChem (CID 158304092), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).