1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene

C22H41N3O3S — CID 70411210

IUPAC1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene
SMILESCCCCCCCCCCN(CC)CCCC(O)c1ccc(NS(N)(=O)=O)cc1
InChIInChI=1S/C22H41N3O3S/c1-3-5-6-7-8-9-10-11-18-25(4-2)19-12-13-22(26)20-14-16-21(17-15-20)24-29(23,27)28/h14-17,22,24,26H,3-13,18-19H2,1-2H3,(H2,23,27,28)
InChIKeyHDJDCTNOYOCPDV-UHFFFAOYSA-N
MW427.66 g/mol
LogP4.58
Rot. Bonds17

About 1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene

1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene (PubChem CID 70411210) has the molecular formula C22H41N3O3S and a molecular weight of 427.66 g/mol. Its IUPAC name is 1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene.

Molecular Properties

Compound Name1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene
PubChem CID70411210
Molecular FormulaC22H41N3O3S
Molecular Weight427.66 g/mol
Exact Mass427.29
IUPAC Name1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene
SMILESCCCCCCCCCCN(CC)CCCC(O)c1ccc(NS(N)(=O)=O)cc1
InChIInChI=1S/C22H41N3O3S/c1-3-5-6-7-8-9-10-11-18-25(4-2)19-12-13-22(26)20-14-16-21(17-15-20)24-29(23,27)28/h14-17,22,24,26H,3-13,18-19H2,1-2H3,(H2,23,27,28)
InChIKeyHDJDCTNOYOCPDV-UHFFFAOYSA-N
XLogP4.58
TPSA95.66 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds17
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500427.66
LogP ≤ 54.58
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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 1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene?
The IUPAC name of 1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene (CID 70411210) is 1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene.
What is the SMILES notation for 1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene?
The canonical SMILES for 1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene is CCCCCCCCCCN(CC)CCCC(O)c1ccc(NS(N)(=O)=O)cc1.
What is the InChIKey of 1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene?
The InChIKey is HDJDCTNOYOCPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H41N3O3S/c1-3-5-6-7-8-9-10-11-18-25(4-2)19-12-13-22(26)20-14-16-21(17-15-20)24-29(23,27)28/h14-17,22,24,26H,3-13,18-19H2,1-2H3,(H2,23,27,28).
What are the key properties of 1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene?
1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene has a molecular weight of 427.66 g/mol, XLogP of 4.58, 17 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[decyl(ethyl)amino]-1-hydroxybutyl]-4-(sulfamoylamino)benzene is sourced from PubChem (CID 70411210), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).