N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine

C14H20Cl2N2O4S2 — CID 171357752

IUPACN'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine
SMILESNCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H20Cl2N2O4S2/c15-11-4-3-10(7-12(11)16)24(21,22)14-9-23(19,20)8-13(14)18-6-2-1-5-17/h3-4,7,13-14,18H,1-2,5-6,8-9,17H2/t13-,14-/m0/s1
InChIKeyJZVLLOIJUQAHSL-KBPBESRZSA-N
MW415.36 g/mol
LogP1.26
Rot. Bonds7

About N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine

N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine (PubChem CID 171357752) has the molecular formula C14H20Cl2N2O4S2 and a molecular weight of 415.36 g/mol. Its IUPAC name is N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine.

Molecular Properties

Compound NameN'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine
PubChem CID171357752
Molecular FormulaC14H20Cl2N2O4S2
Molecular Weight415.36 g/mol
Exact Mass414.02
IUPAC NameN'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine
SMILESNCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C14H20Cl2N2O4S2/c15-11-4-3-10(7-12(11)16)24(21,22)14-9-23(19,20)8-13(14)18-6-2-1-5-17/h3-4,7,13-14,18H,1-2,5-6,8-9,17H2/t13-,14-/m0/s1
InChIKeyJZVLLOIJUQAHSL-KBPBESRZSA-N
XLogP1.26
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.36
LogP ≤ 51.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine?
The IUPAC name of N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine (CID 171357752) is N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine.
What is the SMILES notation for N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine?
The canonical SMILES for N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine is NCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine?
The InChIKey is JZVLLOIJUQAHSL-KBPBESRZSA-N. The full InChI is InChI=1S/C14H20Cl2N2O4S2/c15-11-4-3-10(7-12(11)16)24(21,22)14-9-23(19,20)8-13(14)18-6-2-1-5-17/h3-4,7,13-14,18H,1-2,5-6,8-9,17H2/t13-,14-/m0/s1.
What are the key properties of N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine?
N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine has a molecular weight of 415.36 g/mol, XLogP of 1.26, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]butane-1,4-diamine is sourced from PubChem (CID 171357752), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).