1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine

C32H50N2O6S2 — CID 4217562

IUPAC1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine
SMILESCCCCCCCCS(=O)(=O)C(=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CCCCCCCC
InChIInChI=1S/C32H50N2O6S2/c1-5-7-9-11-13-15-25-41(35,36)32(42(37,38)26-16-14-12-10-8-6-2)31(33-27-17-21-29(39-3)22-18-27)34-28-19-23-30(40-4)24-20-28/h17-24,33-34H,5-16,25-26H2,1-4H3
InChIKeyZNWMPOSTSLLFOG-UHFFFAOYSA-N
MW622.89 g/mol
LogP7.91
Rot. Bonds22

About 1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine

1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine (PubChem CID 4217562) has the molecular formula C32H50N2O6S2 and a molecular weight of 622.89 g/mol. Its IUPAC name is 1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine.

Molecular Properties

Compound Name1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine
PubChem CID4217562
Molecular FormulaC32H50N2O6S2
Molecular Weight622.89 g/mol
Exact Mass622.31
IUPAC Name1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine
SMILESCCCCCCCCS(=O)(=O)C(=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CCCCCCCC
InChIInChI=1S/C32H50N2O6S2/c1-5-7-9-11-13-15-25-41(35,36)32(42(37,38)26-16-14-12-10-8-6-2)31(33-27-17-21-29(39-3)22-18-27)34-28-19-23-30(40-4)24-20-28/h17-24,33-34H,5-16,25-26H2,1-4H3
InChIKeyZNWMPOSTSLLFOG-UHFFFAOYSA-N
XLogP7.91
TPSA110.80 Ų
H-Bond Donors2
H-Bond Acceptors8
Rotatable Bonds22
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500622.89
LogP ≤ 57.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

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

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Related Compounds

2,2-bis(butylsulfonyl)-1-N,1-N'-bis(4-methoxyphenyl)ethene-1,1-diamine
CID 5337708
2,2-bis(octylsulfonyl)-1-N,1-N'-diphenylethene-1,1-diamine
CID 3963224
hexadecyl N-(4-methoxyphenyl)carbamate
CID 46229876
1-dodecyl-3-(4-methoxyphenyl)urea
CID 172727415
2-(heptylamino)-N-(4-methoxyphenyl)acetamide
CID 54814691
1-dodecyl-3-(4-methoxyphenyl)thiourea
CID 19651361
N-[2-(4-methoxyanilino)-2-oxoethyl]nonanamide
CID 5172800
N-(4-methoxyphenyl)-4-octoxybenzamide
CID 71343101
N-(4-hexoxyphenyl)-2-(4-methoxyphenyl)acetamide
CID 4939326
N-(4-methoxyphenyl)-6-propan-2-ylsulfonylhexanamide
CID 58145182
N-(4-methoxyphenyl)nonane-2-sulfonamide
CID 126695087
N,N'-bis(4-methoxyphenyl)dodecanediamide
CID 5187461

Frequently Asked Questions

What is the IUPAC name of 1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine?
The IUPAC name of 1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine (CID 4217562) is 1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine.
What is the SMILES notation for 1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine?
The canonical SMILES for 1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine is CCCCCCCCS(=O)(=O)C(=C(Nc1ccc(OC)cc1)Nc1ccc(OC)cc1)S(=O)(=O)CCCCCCCC.
What is the InChIKey of 1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine?
The InChIKey is ZNWMPOSTSLLFOG-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H50N2O6S2/c1-5-7-9-11-13-15-25-41(35,36)32(42(37,38)26-16-14-12-10-8-6-2)31(33-27-17-21-29(39-3)22-18-27)34-28-19-23-30(40-4)24-20-28/h17-24,33-34H,5-16,25-26H2,1-4H3.
What are the key properties of 1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine?
1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine has a molecular weight of 622.89 g/mol, XLogP of 7.91, 22 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 1-N,1-N'-bis(4-methoxyphenyl)-2,2-bis(octylsulfonyl)ethene-1,1-diamine is sourced from PubChem (CID 4217562), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).