N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine

C16H24Cl2N2O4S2 — CID 171354601

IUPACN'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine
SMILESNCCCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H24Cl2N2O4S2/c17-13-6-5-12(9-14(13)18)26(23,24)16-11-25(21,22)10-15(16)20-8-4-2-1-3-7-19/h5-6,9,15-16,20H,1-4,7-8,10-11,19H2/t15-,16-/m0/s1
InChIKeyIIOZKTHYLGXAIC-HOTGVXAUSA-N
MW443.42 g/mol
LogP2.04
Rot. Bonds9

About N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine

N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine (PubChem CID 171354601) has the molecular formula C16H24Cl2N2O4S2 and a molecular weight of 443.42 g/mol. Its IUPAC name is N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine.

Molecular Properties

Compound NameN'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine
PubChem CID171354601
Molecular FormulaC16H24Cl2N2O4S2
Molecular Weight443.42 g/mol
Exact Mass442.06
IUPAC NameN'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine
SMILESNCCCCCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C16H24Cl2N2O4S2/c17-13-6-5-12(9-14(13)18)26(23,24)16-11-25(21,22)10-15(16)20-8-4-2-1-3-7-19/h5-6,9,15-16,20H,1-4,7-8,10-11,19H2/t15-,16-/m0/s1
InChIKeyIIOZKTHYLGXAIC-HOTGVXAUSA-N
XLogP2.04
TPSA106.33 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.42
LogP ≤ 52.04
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]hexane-1,6-diamine?
The IUPAC name of N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine (CID 171354601) is N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine.
What is the SMILES notation for N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine?
The canonical SMILES for N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine is NCCCCCCN[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]hexane-1,6-diamine?
The InChIKey is IIOZKTHYLGXAIC-HOTGVXAUSA-N. The full InChI is InChI=1S/C16H24Cl2N2O4S2/c17-13-6-5-12(9-14(13)18)26(23,24)16-11-25(21,22)10-15(16)20-8-4-2-1-3-7-19/h5-6,9,15-16,20H,1-4,7-8,10-11,19H2/t15-,16-/m0/s1.
What are the key properties of N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine?
N'-[(3S,4R)-4-(3,4-dichlorophenyl)sulfonyl-1,1-dioxothiolan-3-yl]hexane-1,6-diamine has a molecular weight of 443.42 g/mol, XLogP of 2.04, 9 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]hexane-1,6-diamine is sourced from PubChem (CID 171354601), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).