acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide

C29H36Cl3N3O5S — CID 69032761

About acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide

acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide (PubChem CID 69032761) has the molecular formula C29H36Cl3N3O5S and a molecular weight of 645.05 g/mol. Its IUPAC name is acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

Molecular Properties

• Compound Name: acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• PubChem CID: 69032761
• Molecular Formula: C29H36Cl3N3O5S
• Molecular Weight: 645.05 g/mol
• Exact Mass: 643.14
• IUPAC Name: acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide
• SMILES: CC(=O)O.CN(C[C@@H](CCN1CC(N2CCSCC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc2c1OCCO2
• InChI: InChI=1S/C27H32Cl3N3O3S.C2H4O2/c1-31(27(34)22-13-20(28)14-25-26(22)36-9-8-35-25)15-19(18-2-3-23(29)24(30)12-18)4-5-32-16-21(17-32)33-6-10-37-11-7-33;1-2(3)4/h2-3,12-14,19,21H,4-11,15-17H2,1H3;1H3,(H,3,4)/t19-;/m1./s1
• InChIKey: ZBKVYOJAGGPCPG-FSRHSHDFSA-N
• XLogP: 5.49
• TPSA: 82.55 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 8
• Heavy Atoms: 41
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	645.05
LogP ≤ 5	5.49
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Frequently Asked Questions

What is the IUPAC name of acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The IUPAC name of acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide (CID 69032761) is acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide.

What is the SMILES notation for acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The canonical SMILES for acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide is CC(=O)O.CN(C[C@@H](CCN1CC(N2CCSCC2)C1)c1ccc(Cl)c(Cl)c1)C(=O)c1cc(Cl)cc2c1OCCO2.

What is the InChIKey of acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

The InChIKey is ZBKVYOJAGGPCPG-FSRHSHDFSA-N. The full InChI is InChI=1S/C27H32Cl3N3O3S.C2H4O2/c1-31(27(34)22-13-20(28)14-25-26(22)36-9-8-35-25)15-19(18-2-3-23(29)24(30)12-18)4-5-32-16-21(17-32)33-6-10-37-11-7-33;1-2(3)4/h2-3,12-14,19,21H,4-11,15-17H2,1H3;1H3,(H,3,4)/t19-;/m1./s1.

What are the key properties of acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide?

acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide has a molecular weight of 645.05 g/mol, XLogP of 5.49, 8 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for acetic acid;7-chloro-N-[(2S)-2-(3,4-dichlorophenyl)-4-(3-thiomorpholin-4-ylazetidin-1-yl)butyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-5-carboxamide is sourced from PubChem (CID 69032761), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).