N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

C16H21ClN2O4S4 — CID 21006695

IUPACN'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)s1)c1cccs1
InChIInChI=1S/C16H21ClN2O4S4/c1-19(2)12(13-4-3-7-24-13)8-18-11-9-26(20,21)10-14(11)27(22,23)16-6-5-15(17)25-16/h3-7,11-12,14,18H,8-10H2,1-2H3/t11-,12?,14-/m0/s1
InChIKeyQGPZQYZPONNYKK-PSIKVXPXSA-N
MW469.08 g/mol
LogP2.29
Rot. Bonds7

About N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine

N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine (PubChem CID 21006695) has the molecular formula C16H21ClN2O4S4 and a molecular weight of 469.08 g/mol. Its IUPAC name is N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.

Molecular Properties

Compound NameN'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
PubChem CID21006695
Molecular FormulaC16H21ClN2O4S4
Molecular Weight469.08 g/mol
Exact Mass468.01
IUPAC NameN'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine
SMILESCN(C)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)s1)c1cccs1
InChIInChI=1S/C16H21ClN2O4S4/c1-19(2)12(13-4-3-7-24-13)8-18-11-9-26(20,21)10-14(11)27(22,23)16-6-5-15(17)25-16/h3-7,11-12,14,18H,8-10H2,1-2H3/t11-,12?,14-/m0/s1
InChIKeyQGPZQYZPONNYKK-PSIKVXPXSA-N
XLogP2.29
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.08
LogP ≤ 52.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Analyze N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine with MolForge

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Related Compounds

N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006687
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-(4-methylphenyl)ethane-1,2-diamine
CID 21006707
N,N-diethyl-N'-[(3S,4R)-4-(4-methoxyphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-1-thiophen-2-ylethane-1,2-diamine
CID 21006146
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-(2-chlorophenyl)-N,N-dimethylethane-1,2-diamine
CID 21006005
(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(4-methoxyphenoxy)ethyl]-1,1-dioxothiolan-3-amine
CID 21006677
(3R,4S)-N-(3-methylbutyl)-1,1-dioxo-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647866
(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-N-[2-(cyclohexen-1-yl)ethyl]-1,1-dioxothiolan-3-amine
CID 21006608
(3R,4S)-1,1-dioxo-N-pentyl-4-thiophen-2-ylsulfonylthiolan-3-amine
CID 124647869
1-(4-fluorophenyl)-N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006098
N'-[(3S,4R)-4-(4-fluorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-phenylethane-1,2-diamine
CID 21006079
N'-[(3S,4R)-4-(benzenesulfonyl)-1,1-dioxothiolan-3-yl]-1-[4-(dimethylamino)phenyl]-N,N-dimethylethane-1,2-diamine
CID 21005993
1-(4-chlorophenyl)-N'-[(3S,4R)-4-(2-fluoro-5-methylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethylethane-1,2-diamine
CID 21006458

Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The IUPAC name of 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) is N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine.
What is the SMILES notation for N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The canonical SMILES for N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is CN(C)C(CN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)s1)c1cccs1.
What is the InChIKey of N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
The InChIKey is QGPZQYZPONNYKK-PSIKVXPXSA-N. The full InChI is InChI=1S/C16H21ClN2O4S4/c1-19(2)12(13-4-3-7-24-13)8-18-11-9-26(20,21)10-14(11)27(22,23)16-6-5-15(17)25-16/h3-7,11-12,14,18H,8-10H2,1-2H3/t11-,12?,14-/m0/s1.
What are the key properties of N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine?
N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine has a molecular weight of 469.08 g/mol, XLogP of 2.29, 7 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4R)-4-(5-chlorothiophen-2-yl)sulfonyl-1,1-dioxothiolan-3-yl]-N,N-dimethyl-1-thiophen-2-ylethane-1,2-diamine is sourced from PubChem (CID 21006695), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).