4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide

C27H26Cl3N3O4S — CID 67196492

IUPAC4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide
SMILESO=C(NCc1c(Cl)cccc1Cl)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26Cl3N3O4S/c28-20-11-13-21(14-12-20)38(36,37)33(25-6-1-2-15-31-27(25)35)17-18-7-9-19(10-8-18)26(34)32-16-22-23(29)4-3-5-24(22)30/h3-5,7-14,25H,1-2,6,15-17H2,(H,31,35)(H,32,34)/t25-/m1/s1
InChIKeyDBQSHZJPFZJOKQ-RUZDIDTESA-N
MW594.95 g/mol
LogP5.44
Rot. Bonds8

About 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide

4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide (PubChem CID 67196492) has the molecular formula C27H26Cl3N3O4S and a molecular weight of 594.95 g/mol. Its IUPAC name is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide.

Molecular Properties

Compound Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide
PubChem CID67196492
Molecular FormulaC27H26Cl3N3O4S
Molecular Weight594.95 g/mol
Exact Mass593.07
IUPAC Name4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide
SMILESO=C(NCc1c(Cl)cccc1Cl)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1
InChIInChI=1S/C27H26Cl3N3O4S/c28-20-11-13-21(14-12-20)38(36,37)33(25-6-1-2-15-31-27(25)35)17-18-7-9-19(10-8-18)26(34)32-16-22-23(29)4-3-5-24(22)30/h3-5,7-14,25H,1-2,6,15-17H2,(H,31,35)(H,32,34)/t25-/m1/s1
InChIKeyDBQSHZJPFZJOKQ-RUZDIDTESA-N
XLogP5.44
TPSA95.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500594.95
LogP ≤ 55.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide?
The IUPAC name of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide (CID 67196492) is 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide.
What is the SMILES notation for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide?
The canonical SMILES for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide is O=C(NCc1c(Cl)cccc1Cl)c1ccc(CN([C@@H]2CCCCNC2=O)S(=O)(=O)c2ccc(Cl)cc2)cc1.
What is the InChIKey of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide?
The InChIKey is DBQSHZJPFZJOKQ-RUZDIDTESA-N. The full InChI is InChI=1S/C27H26Cl3N3O4S/c28-20-11-13-21(14-12-20)38(36,37)33(25-6-1-2-15-31-27(25)35)17-18-7-9-19(10-8-18)26(34)32-16-22-23(29)4-3-5-24(22)30/h3-5,7-14,25H,1-2,6,15-17H2,(H,31,35)(H,32,34)/t25-/m1/s1.
What are the key properties of 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide?
4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide has a molecular weight of 594.95 g/mol, XLogP of 5.44, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[(4-chlorophenyl)sulfonyl-[(3R)-2-oxoazepan-3-yl]amino]methyl]-N-[(2,6-dichlorophenyl)methyl]benzamide is sourced from PubChem (CID 67196492), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).