3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide

C34H38ClN3O6S2 — CID 59485804

IUPAC3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)CCCN2C[C@H](c3cccc(OC)c3)N(c3ccc(Cl)cc3)S2(=O)=O)cc1
InChIInChI=1S/C34H38ClN3O6S2/c1-26-8-10-27(11-9-26)23-37(24-28-12-18-32(43-2)19-13-28)45(39,40)21-5-20-36-25-34(29-6-4-7-33(22-29)44-3)38(46(36,41)42)31-16-14-30(35)15-17-31/h4,6-19,22,34H,5,20-21,23-25H2,1-3H3/t34-/m1/s1
InChIKeyJVCIBQAAKSOWKL-UUWRZZSWSA-N
MW684.28 g/mol
LogP6.20
Rot. Bonds13

About 3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide

3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide (PubChem CID 59485804) has the molecular formula C34H38ClN3O6S2 and a molecular weight of 684.28 g/mol. Its IUPAC name is 3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide.

Molecular Properties

Compound Name3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide
PubChem CID59485804
Molecular FormulaC34H38ClN3O6S2
Molecular Weight684.28 g/mol
Exact Mass683.19
IUPAC Name3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide
SMILESCOc1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)CCCN2C[C@H](c3cccc(OC)c3)N(c3ccc(Cl)cc3)S2(=O)=O)cc1
InChIInChI=1S/C34H38ClN3O6S2/c1-26-8-10-27(11-9-26)23-37(24-28-12-18-32(43-2)19-13-28)45(39,40)21-5-20-36-25-34(29-6-4-7-33(22-29)44-3)38(46(36,41)42)31-16-14-30(35)15-17-31/h4,6-19,22,34H,5,20-21,23-25H2,1-3H3/t34-/m1/s1
InChIKeyJVCIBQAAKSOWKL-UUWRZZSWSA-N
XLogP6.20
TPSA96.46 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms46
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500684.28
LogP ≤ 56.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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Related Compounds

(3S)-2-(4-chlorophenyl)-5-(isocyanomethyl)-3-(3-methoxyphenyl)-1,2,5-thiadiazolidine 1,1-dioxide
CID 59485684
(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidine-2-carboxylic acid
CID 141210116
methyl 3-[[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]methyl]-1,2-oxazole-5-carboxylate
CID 59485635
2-[(4S)-3-[4-(4-chlorophenoxy)phenyl]-4-[3-[2-(oxan-2-yloxy)ethoxy]phenyl]-2-oxoimidazolidin-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]ethanesulfonamide
CID 59485926
(3S)-2-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 59486037
2-(4-chlorophenyl)-3-(3-methoxyphenyl)-5-pyrazin-2-yl-1,2,5-thiadiazolidine 1,1-dioxide
CID 68704435
2-[(4S)-4-[3-(cyanomethoxy)phenyl]-5-(4-methylphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]acetonitrile
CID 89033399
3-(4-chlorophenyl)-4-[3-(4-methoxyphenoxy)phenyl]-1-(2-methylsulfonylethyl)imidazolidin-2-one
CID 59485762
2-[(4-chlorophenyl)methyl]-6-[(3-methoxyphenyl)methyl]-1,2,6-thiadiazinane 1,1-dioxide
CID 53003763
N,N-bis[(4-methoxyphenyl)methyl]-2-pyrrolidin-1-ylethanesulfonamide;2-pyrrolidin-1-ylethanesulfonamide
CID 158356364
1-[3-(3-methoxyphenyl)-4-methylpiperazin-1-yl]-3-(4-methylphenyl)propan-1-one
CID 110310547
3-(4-chlorophenyl)-1-[(4-methoxyphenyl)methyl]-4-[3-(trifluoromethyl)phenyl]imidazolidin-2-one
CID 68705698

Frequently Asked Questions

What is the IUPAC name of 3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide?
The IUPAC name of 3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide (CID 59485804) is 3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide.
What is the SMILES notation for 3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide?
The canonical SMILES for 3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide is COc1ccc(CN(Cc2ccc(C)cc2)S(=O)(=O)CCCN2C[C@H](c3cccc(OC)c3)N(c3ccc(Cl)cc3)S2(=O)=O)cc1.
What is the InChIKey of 3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide?
The InChIKey is JVCIBQAAKSOWKL-UUWRZZSWSA-N. The full InChI is InChI=1S/C34H38ClN3O6S2/c1-26-8-10-27(11-9-26)23-37(24-28-12-18-32(43-2)19-13-28)45(39,40)21-5-20-36-25-34(29-6-4-7-33(22-29)44-3)38(46(36,41)42)31-16-14-30(35)15-17-31/h4,6-19,22,34H,5,20-21,23-25H2,1-3H3/t34-/m1/s1.
What are the key properties of 3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide?
3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide has a molecular weight of 684.28 g/mol, XLogP of 6.20, 13 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(4S)-5-(4-chlorophenyl)-4-(3-methoxyphenyl)-1,1-dioxo-1,2,5-thiadiazolidin-2-yl]-N-[(4-methoxyphenyl)methyl]-N-[(4-methylphenyl)methyl]propane-1-sulfonamide is sourced from PubChem (CID 59485804), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).