N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide

C25H26ClN3O6S — CID 42700351

IUPACN-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CCN2CCOCC2)Cc2cccc(Oc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H26ClN3O6S/c26-21-4-8-23(9-5-21)35-24-3-1-2-20(18-24)19-28(13-12-27-14-16-34-17-15-27)36(32,33)25-10-6-22(7-11-25)29(30)31/h1-11,18H,12-17,19H2
InChIKeyBBZNVHGQIMJHEY-UHFFFAOYSA-N
MW532.02 g/mol
LogP4.56
Rot. Bonds10

About N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide

N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide (PubChem CID 42700351) has the molecular formula C25H26ClN3O6S and a molecular weight of 532.02 g/mol. Its IUPAC name is N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide.

Molecular Properties

Compound NameN-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide
PubChem CID42700351
Molecular FormulaC25H26ClN3O6S
Molecular Weight532.02 g/mol
Exact Mass531.12
IUPAC NameN-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide
SMILESO=[N+]([O-])c1ccc(S(=O)(=O)N(CCN2CCOCC2)Cc2cccc(Oc3ccc(Cl)cc3)c2)cc1
InChIInChI=1S/C25H26ClN3O6S/c26-21-4-8-23(9-5-21)35-24-3-1-2-20(18-24)19-28(13-12-27-14-16-34-17-15-27)36(32,33)25-10-6-22(7-11-25)29(30)31/h1-11,18H,12-17,19H2
InChIKeyBBZNVHGQIMJHEY-UHFFFAOYSA-N
XLogP4.56
TPSA102.22 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500532.02
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-chloro-N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42700349
4-chloro-N-(2-morpholin-4-ylethyl)-N-[(4-phenylmethoxyphenyl)methyl]benzenesulfonamide
CID 42698256
N-(2-morpholin-4-ylethyl)-3-(4-nitrophenoxy)benzamide
CID 66745649
N-benzyl-2-[(4-chloro-3-nitrophenyl)sulfonyl-(2-morpholin-4-ylethyl)amino]-N-[(5-methylfuran-2-yl)methyl]acetamide
CID 3634841
[3-(4-nitrophenoxy)phenyl]methyl 2-(4-chlorophenyl)acetate
CID 126182645
N-(3-morpholin-4-ylpropyl)-3-nitro-N-(thiophen-2-ylmethyl)benzenesulfonamide;oxalic acid
CID 126460321
N-[(4-fluorophenyl)methyl]-N-(furan-2-ylmethyl)-2-[2-morpholin-4-ylethyl-(4-nitrophenyl)sulfonylamino]acetamide
CID 4103052
4-acetyl-N-[(3,4-dimethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 3619541
1-ethyl-3-(4-nitrophenoxy)benzene
CID 22968899
2,5-dichloro-N-[(3-methoxy-4-phenylmethoxyphenyl)methyl]-N-(2-morpholin-4-ylethyl)benzenesulfonamide
CID 42657272
N-(4-methoxyphenyl)-N-[(3-methoxyphenyl)methyl]-4-nitrobenzenesulfonamide
CID 46022697
(3S)-3-[3-(4-chlorophenoxy)phenyl]-N-(2-morpholin-4-ylethyl)-3-(5-nitro-1H-indol-3-yl)propanamide
CID 98444535

Frequently Asked Questions

What is the IUPAC name of N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide?
The IUPAC name of N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide (CID 42700351) is N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide.
What is the SMILES notation for N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide?
The canonical SMILES for N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide is O=[N+]([O-])c1ccc(S(=O)(=O)N(CCN2CCOCC2)Cc2cccc(Oc3ccc(Cl)cc3)c2)cc1.
What is the InChIKey of N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide?
The InChIKey is BBZNVHGQIMJHEY-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H26ClN3O6S/c26-21-4-8-23(9-5-21)35-24-3-1-2-20(18-24)19-28(13-12-27-14-16-34-17-15-27)36(32,33)25-10-6-22(7-11-25)29(30)31/h1-11,18H,12-17,19H2.
What are the key properties of N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide?
N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide has a molecular weight of 532.02 g/mol, XLogP of 4.56, 10 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[3-(4-chlorophenoxy)phenyl]methyl]-N-(2-morpholin-4-ylethyl)-4-nitrobenzenesulfonamide is sourced from PubChem (CID 42700351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).