N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine

C19H32N2O4S2 — CID 39774677

IUPACN-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H32N2O4S2/c1-19(2,3)15-7-9-16(10-8-15)27(24,25)18-14-26(22,23)13-17(18)20-11-6-12-21(4)5/h7-10,17-18,20H,6,11-14H2,1-5H3/t17-,18-/m0/s1
InChIKeyUKJMLDUADZETOX-ROUUACIJSA-N
MW416.61 g/mol
LogP1.46
Rot. Bonds7

About N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine

N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine (PubChem CID 39774677) has the molecular formula C19H32N2O4S2 and a molecular weight of 416.61 g/mol. Its IUPAC name is N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine.

Molecular Properties

Compound NameN-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine
PubChem CID39774677
Molecular FormulaC19H32N2O4S2
Molecular Weight416.61 g/mol
Exact Mass416.18
IUPAC NameN-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine
SMILESCN(C)CCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C(C)(C)C)cc1
InChIInChI=1S/C19H32N2O4S2/c1-19(2,3)15-7-9-16(10-8-15)27(24,25)18-14-26(22,23)13-17(18)20-11-6-12-21(4)5/h7-10,17-18,20H,6,11-14H2,1-5H3/t17-,18-/m0/s1
InChIKeyUKJMLDUADZETOX-ROUUACIJSA-N
XLogP1.46
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500416.61
LogP ≤ 51.46
H-Bond Donors ≤ 51
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-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine?
The IUPAC name of N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine (CID 39774677) is N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine.
What is the SMILES notation for N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine?
The canonical SMILES for N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine is CN(C)CCCN[C@H]1CS(=O)(=O)C[C@@H]1S(=O)(=O)c1ccc(C(C)(C)C)cc1.
What is the InChIKey of N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine?
The InChIKey is UKJMLDUADZETOX-ROUUACIJSA-N. The full InChI is InChI=1S/C19H32N2O4S2/c1-19(2,3)15-7-9-16(10-8-15)27(24,25)18-14-26(22,23)13-17(18)20-11-6-12-21(4)5/h7-10,17-18,20H,6,11-14H2,1-5H3/t17-,18-/m0/s1.
What are the key properties of N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine?
N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine has a molecular weight of 416.61 g/mol, XLogP of 1.46, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3S,4R)-4-(4-tert-butylphenyl)sulfonyl-1,1-dioxothiolan-3-yl]-N',N'-dimethylpropane-1,3-diamine is sourced from PubChem (CID 39774677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).