N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide

C25H38N2O5S2 — CID 155197613

IUPACN-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide
SMILESCCCCCCCCCCN(CCN(C)Sc1ccc(O)c(O)c1)S(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C25H38N2O5S2/c1-3-4-5-6-7-8-9-10-15-27(34(32)21-12-14-23(29)25(31)19-21)17-16-26(2)33-20-11-13-22(28)24(30)18-20/h11-14,18-19,28-31H,3-10,15-17H2,1-2H3
InChIKeyRJPIRTVTHDBKIU-UHFFFAOYSA-N
MW510.72 g/mol
LogP5.61
Rot. Bonds16

About N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide

N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide (PubChem CID 155197613) has the molecular formula C25H38N2O5S2 and a molecular weight of 510.72 g/mol. Its IUPAC name is N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide.

Molecular Properties

Compound NameN-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide
PubChem CID155197613
Molecular FormulaC25H38N2O5S2
Molecular Weight510.72 g/mol
Exact Mass510.22
IUPAC NameN-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide
SMILESCCCCCCCCCCN(CCN(C)Sc1ccc(O)c(O)c1)S(=O)c1ccc(O)c(O)c1
InChIInChI=1S/C25H38N2O5S2/c1-3-4-5-6-7-8-9-10-15-27(34(32)21-12-14-23(29)25(31)19-21)17-16-26(2)33-20-11-13-22(28)24(30)18-20/h11-14,18-19,28-31H,3-10,15-17H2,1-2H3
InChIKeyRJPIRTVTHDBKIU-UHFFFAOYSA-N
XLogP5.61
TPSA104.47 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds16
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500510.72
LogP ≤ 55.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'sulphur_nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide?
The IUPAC name of N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide (CID 155197613) is N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide.
What is the SMILES notation for N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide?
The canonical SMILES for N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide is CCCCCCCCCCN(CCN(C)Sc1ccc(O)c(O)c1)S(=O)c1ccc(O)c(O)c1.
What is the InChIKey of N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide?
The InChIKey is RJPIRTVTHDBKIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H38N2O5S2/c1-3-4-5-6-7-8-9-10-15-27(34(32)21-12-14-23(29)25(31)19-21)17-16-26(2)33-20-11-13-22(28)24(30)18-20/h11-14,18-19,28-31H,3-10,15-17H2,1-2H3.
What are the key properties of N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide?
N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide has a molecular weight of 510.72 g/mol, XLogP of 5.61, 16 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-decyl-N-[2-[(3,4-dihydroxyphenyl)sulfanyl-methylamino]ethyl]-3,4-dihydroxybenzenesulfinamide is sourced from PubChem (CID 155197613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).