N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide

C26H38N4O6S4 — CID 89459867

IUPACN-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1cccc(SSc2cccc(N(CCN3CCOCC3)S(C)(=O)=O)c2)c1
InChIInChI=1S/C26H38N4O6S4/c1-39(31,32)29(11-9-27-13-17-35-18-14-27)23-5-3-7-25(21-23)37-38-26-8-4-6-24(22-26)30(40(2,33)34)12-10-28-15-19-36-20-16-28/h3-8,21-22H,9-20H2,1-2H3
InChIKeyBHCCODSBIMIJLR-UHFFFAOYSA-N
MW630.88 g/mol
LogP2.68
Rot. Bonds13

About N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide

N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide (PubChem CID 89459867) has the molecular formula C26H38N4O6S4 and a molecular weight of 630.88 g/mol. Its IUPAC name is N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide.

Molecular Properties

Compound NameN-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
PubChem CID89459867
Molecular FormulaC26H38N4O6S4
Molecular Weight630.88 g/mol
Exact Mass630.17
IUPAC NameN-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide
SMILESCS(=O)(=O)N(CCN1CCOCC1)c1cccc(SSc2cccc(N(CCN3CCOCC3)S(C)(=O)=O)c2)c1
InChIInChI=1S/C26H38N4O6S4/c1-39(31,32)29(11-9-27-13-17-35-18-14-27)23-5-3-7-25(21-23)37-38-26-8-4-6-24(22-26)30(40(2,33)34)12-10-28-15-19-36-20-16-28/h3-8,21-22H,9-20H2,1-2H3
InChIKeyBHCCODSBIMIJLR-UHFFFAOYSA-N
XLogP2.68
TPSA99.70 Ų
H-Bond Donors
H-Bond Acceptors10
Rotatable Bonds13
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500630.88
LogP ≤ 52.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'disulphide', 'substructure': 'N/A'}

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Related Compounds

2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 50945905
2-[5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]-2,3-dioxoindol-1-yl]acetic acid
CID 86681742
3-(3-fluoro-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)propanamide
CID 113145905
2-(3-methyl-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 6493657
2-(3-methyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)acetamide
CID 6494051
N-(3-methylphenyl)-N-(3-morpholin-4-yl-3-oxopropyl)methanesulfonamide
CID 113141742
3-acetyloxy-5-[methylsulfonyl(2-morpholin-4-ylethyl)amino]benzoic acid
CID 86720510
2-(3-acetyl-N-methylsulfonylanilino)-N-(3-morpholin-4-ylpropyl)acetamide
CID 6494041
N-methyl-N-(2-morpholin-4-ylethyl)-3-nitroaniline
CID 173013317
2-(3-cyano-N-methylsulfonylanilino)-N-(2-morpholin-4-ylethyl)acetamide
CID 113157278
2-(3-methylsulfanyl-N-methylsulfonylanilino)-N-(4-morpholin-4-ylphenyl)acetamide
CID 100523212
N-(3-chlorophenyl)-N-(4-morpholin-4-yl-4-oxobutyl)methanesulfonamide
CID 6499007

Frequently Asked Questions

What is the IUPAC name of N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The IUPAC name of N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide (CID 89459867) is N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide.
What is the SMILES notation for N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The canonical SMILES for N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide is CS(=O)(=O)N(CCN1CCOCC1)c1cccc(SSc2cccc(N(CCN3CCOCC3)S(C)(=O)=O)c2)c1.
What is the InChIKey of N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
The InChIKey is BHCCODSBIMIJLR-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H38N4O6S4/c1-39(31,32)29(11-9-27-13-17-35-18-14-27)23-5-3-7-25(21-23)37-38-26-8-4-6-24(22-26)30(40(2,33)34)12-10-28-15-19-36-20-16-28/h3-8,21-22H,9-20H2,1-2H3.
What are the key properties of N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide?
N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide has a molecular weight of 630.88 g/mol, XLogP of 2.68, 13 rotatable bonds, 0 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[[3-[methylsulfonyl(2-morpholin-4-ylethyl)amino]phenyl]disulfanyl]phenyl]-N-(2-morpholin-4-ylethyl)methanesulfonamide is sourced from PubChem (CID 89459867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).