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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Related Compounds

N-[4-[(1S)-4-[7,7-difluoroheptyl(ethyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 10812091
N-[4-[2-[ethyl(heptyl)amino]-1-hydroxyethyl]phenyl]ethanesulfonamide
CID 70412176
N-[4-[4-[heptyl(methyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 14891458
N-[3-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 14891471
1-[[ethyl(heptyl)amino]methyl]-4-(sulfamoylamino)benzene;methane
CID 70411356
(E)-but-2-enedioic acid;N-[4-[4-[ethyl-[(6S)-6-fluoroheptyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide
CID 70301359
1-[4-(dibutylamino)butyl]-4-(sulfamoylamino)benzene
CID 70411428
4-(4-aminophenyl)-N-ethyl-4-oxobutanamide;4-(4-aminophenyl)-4-oxobutanoic acid;1,6-dibromohexane;N-[4-[4-(ethylamino)-1-hydroxybutyl]phenyl]methanesulfonamide;N-[4-[4-[ethyl-[6-[ethyl-[4-hydroxy-4-[4-(methanesulfonamido)phenyl]butyl]amino]hexyl]amino]-1-hydroxybutyl]phenyl]methanesulfonamide;N-[4-[4-[ethyl(heptyl)amino]-1-hydroxybutyl]phenyl]methanesulfonamide;N-ethyl-4-[4-(methanesulfonamido)phenyl]-4-oxobutanamide
CID 158839048
N'-ethyl-N'-heptyl-1-phenylbutane-1,4-diamine
CID 174264549
4-(1-hydroxypentyl)benzenesulfonamide
CID 139816747
1-(4-methylsulfonylphenyl)heptan-1-ol
CID 115783500
4-[dodecyl(ethyl)amino]butyl N-[4-[4-[dodecyl(ethyl)amino]butoxycarbonylamino]phenyl]carbamate
CID 139953680

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).