N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride

C26H27Cl3N4O5S — CID 24987823

IUPACN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride
SMILESCl.O=C(NCC(=O)N1CCCNCC1)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H26Cl2N4O5S.ClH/c27-19-8-11-23(21(28)16-19)37-24-5-2-1-4-22(24)31-38(35,36)20-9-6-18(7-10-20)26(34)30-17-25(33)32-14-3-12-29-13-15-32;/h1-2,4-11,16,29,31H,3,12-15,17H2,(H,30,34);1H
InChIKeyBJQNZIBWOYEOBF-UHFFFAOYSA-N
MW613.95 g/mol
LogP4.56
Rot. Bonds8

About N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride

N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride (PubChem CID 24987823) has the molecular formula C26H27Cl3N4O5S and a molecular weight of 613.95 g/mol. Its IUPAC name is N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride.

Molecular Properties

Compound NameN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride
PubChem CID24987823
Molecular FormulaC26H27Cl3N4O5S
Molecular Weight613.95 g/mol
Exact Mass612.08
IUPAC NameN-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride
SMILESCl.O=C(NCC(=O)N1CCCNCC1)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1
InChIInChI=1S/C26H26Cl2N4O5S.ClH/c27-19-8-11-23(21(28)16-19)37-24-5-2-1-4-22(24)31-38(35,36)20-9-6-18(7-10-20)26(34)30-17-25(33)32-14-3-12-29-13-15-32;/h1-2,4-11,16,29,31H,3,12-15,17H2,(H,30,34);1H
InChIKeyBJQNZIBWOYEOBF-UHFFFAOYSA-N
XLogP4.56
TPSA116.84 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500613.95
LogP ≤ 54.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Analyze N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride with MolForge

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Related Compounds

4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 24987450
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(4-hydroxypiperidin-1-yl)-2-oxoethyl]benzamide
CID 24986737
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-(3-oxo-5-piperidin-4-ylpentyl)benzamide
CID 142791325
4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]-N-[2-(3-morpholin-4-ylpropylamino)-2-oxoethyl]benzamide
CID 24900968
CID 87619783
CID 87619783
N-[2-(2,4-dichlorophenoxy)phenyl]-4-[4-(3-pyrrolidin-1-ylpropyl)piperazine-1-carbonyl]benzenesulfonamide
CID 68531485
N-[2-[[4-[(diaminomethylideneamino)methyl]phenyl]methylamino]-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide
CID 24900842
4-[[2-(4-bromo-2-chlorophenoxy)phenyl]sulfamoyl]-N-[[4-(piperidin-4-ylmethyl)phenyl]methyl]benzamide;hydrochloride
CID 24900040
4-[(4-bromo-2-chlorophenoxy)-phenylsulfamoyl]-N-(2-oxo-2-piperazin-1-ylethyl)benzamide;hydrochloride
CID 87504158
4-chloro-3-[(2-methoxyphenyl)sulfamoyl]-N-(2-oxo-2-pyrrolidin-1-ylethyl)benzamide
CID 46525069
2-[[4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzoyl]-[2-oxo-2-(2-piperidin-4-ylethylamino)ethyl]amino]acetic acid
CID 71251632
N-[2-[4-[2-(dimethylamino)ethyl]piperazin-1-yl]-2-oxoethyl]-4-[(2-phenoxyphenyl)sulfamoyl]benzamide
CID 24986738

Frequently Asked Questions

What is the IUPAC name of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride?
The IUPAC name of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride (CID 24987823) is N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride.
What is the SMILES notation for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride?
The canonical SMILES for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride is Cl.O=C(NCC(=O)N1CCCNCC1)c1ccc(S(=O)(=O)Nc2ccccc2Oc2ccc(Cl)cc2Cl)cc1.
What is the InChIKey of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride?
The InChIKey is BJQNZIBWOYEOBF-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H26Cl2N4O5S.ClH/c27-19-8-11-23(21(28)16-19)37-24-5-2-1-4-22(24)31-38(35,36)20-9-6-18(7-10-20)26(34)30-17-25(33)32-14-3-12-29-13-15-32;/h1-2,4-11,16,29,31H,3,12-15,17H2,(H,30,34);1H.
What are the key properties of N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride?
N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride has a molecular weight of 613.95 g/mol, XLogP of 4.56, 8 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1,4-diazepan-1-yl)-2-oxoethyl]-4-[[2-(2,4-dichlorophenoxy)phenyl]sulfamoyl]benzamide;hydrochloride is sourced from PubChem (CID 24987823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).