N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine

C21H30N2O5S3 — CID 21006146

IUPACN,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine
SMILESCCN(CC)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)cc1)c1cccs1
InChIInChI=1S/C21H30N2O5S3/c1-4-23(5-2)19(20-7-6-12-29-20)13-22-18-14-30(24,25)15-21(18)31(26,27)17-10-8-16(28-3)9-11-17/h6-12,18-19,21-22H,4-5,13-15H2,1-3H3/t18-,19?,21-/m0/s1
InChIKeyXBWFBGIQWWFRPC-GCSLORGYSA-N
MW486.68 g/mol
LogP2.37
Rot. Bonds10

About N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine

N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 21006146) has the molecular formula C21H30N2O5S3 and a molecular weight of 486.68 g/mol. Its IUPAC name is N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine
PubChem CID21006146
Molecular FormulaC21H30N2O5S3
Molecular Weight486.68 g/mol
Exact Mass486.13
IUPAC NameN,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine
SMILESCCN(CC)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)cc1)c1cccs1
InChIInChI=1S/C21H30N2O5S3/c1-4-23(5-2)19(20-7-6-12-29-20)13-22-18-14-30(24,25)15-21(18)31(26,27)17-10-8-16(28-3)9-11-17/h6-12,18-19,21-22H,4-5,13-15H2,1-3H3/t18-,19?,21-/m0/s1
InChIKeyXBWFBGIQWWFRPC-GCSLORGYSA-N
XLogP2.37
TPSA92.78 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500486.68
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

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Related Compounds

N,N-diethyl-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006080
N,N-diethyl-N'-[(3S,4R)-4-(4-methoxy-3-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006521
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
CID 21006695
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-N-(2-morpholin-4-yl-2-phenylethyl)-1,1-dioxothiolan-3-amine
CID 21006139
N'-[(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonylthiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006505
(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxo-N-(2-phenylethyl)thiolan-3-amine
CID 20897937
(3S,4R)-4-(benzenesulfonyl)-N-[2-(4-methoxyphenyl)-2-pyrrolidin-1-ylethyl]-1,1-dioxothiolan-3-amine
CID 21005992
(3S,4R)-4-(benzenesulfonyl)-N-[(4-methoxyphenyl)methyl]-1,1-dioxothiolan-3-amine
CID 20897751
(3S,4R)-1,1-dioxo-4-(4-propan-2-yloxyphenyl)sulfonyl-N-(2-thiophen-2-ylethyl)thiolan-3-amine
CID 39775214
4-(4-ethylphenyl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 45370334
N,N-dimethyl-N'-[(3S,4R)-4-(4-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-phenylethane-1,2-diamine
CID 21006028
1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006098

Frequently Asked Questions

What is the IUPAC name of N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine (CID 21006146) is N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine is CCN(CC)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(OC)cc1)c1cccs1.
What is the InChIKey of N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is XBWFBGIQWWFRPC-GCSLORGYSA-N. The full InChI is InChI=1S/C21H30N2O5S3/c1-4-23(5-2)19(20-7-6-12-29-20)13-22-18-14-30(24,25)15-21(18)31(26,27)17-10-8-16(28-3)9-11-17/h6-12,18-19,21-22H,4-5,13-15H2,1-3H3/t18-,19?,21-/m0/s1.
What are the key properties of N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine?
N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 486.68 g/mol, XLogP of 2.37, 10 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 21006146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).