4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide

C29H46N2O4S — CID 70009575

IUPAC4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide
SMILESCCCCCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C29H46N2O4S/c1-5-7-11-22-30(3)23-12-9-10-13-25-35-27-16-14-26(15-17-27)31(4)36(32,33)29-20-18-28(19-21-29)34-24-8-6-2/h14-21H,5-13,22-25H2,1-4H3
InChIKeyBZBQPGMGFBPHSO-UHFFFAOYSA-N
MW518.76 g/mol
LogP6.75
Rot. Bonds19

About 4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide

4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide (PubChem CID 70009575) has the molecular formula C29H46N2O4S and a molecular weight of 518.76 g/mol. Its IUPAC name is 4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide
PubChem CID70009575
Molecular FormulaC29H46N2O4S
Molecular Weight518.76 g/mol
Exact Mass518.32
IUPAC Name4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide
SMILESCCCCCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(OCCCC)cc2)cc1
InChIInChI=1S/C29H46N2O4S/c1-5-7-11-22-30(3)23-12-9-10-13-25-35-27-16-14-26(15-17-27)31(4)36(32,33)29-20-18-28(19-21-29)34-24-8-6-2/h14-21H,5-13,22-25H2,1-4H3
InChIKeyBZBQPGMGFBPHSO-UHFFFAOYSA-N
XLogP6.75
TPSA59.08 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds19
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500518.76
LogP ≤ 56.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

N-[4-[6-[butyl(methyl)amino]hexoxy]phenyl]-4-chloro-N-methylbenzenesulfonamide
CID 23446582
4-tert-butyl-N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]benzenesulfonamide
CID 23446635
N-methyl-N-[4-[6-[methyl(prop-2-enyl)amino]hexoxy]phenyl]-4-(trifluoromethyl)benzenesulfonamide
CID 23446661
N-[4-[6-[bis(prop-2-enyl)amino]hexoxy]phenyl]-4-bromo-N-methylbenzenesulfonamide
CID 23446492
1-dodecoxy-4-[(4-dodecoxyphenyl)sulfonylmethylsulfonyl]benzene
CID 23437512
4-hexoxy-N,N-dimethylaniline
CID 19782341
1,1,1-tribromo-N-(4-butoxyphenyl)-N-methylmethanesulfonamide
CID 23576859
sodium 4-undecoxybenzenesulfonate
CID 139816425
4-heptoxy-N-[[4-[methyl(phenyl)sulfamoyl]phenyl]carbamothioyl]benzamide
CID 4950951
[4-[3-[methyl(octadecyl)amino]propoxy]phenyl]-phenylmethanone
CID 118461102
1,4-di(pentacontoxy)benzene
CID 88721659
1,4-di(tetradecoxy)benzene
CID 57023723

Frequently Asked Questions

What is the IUPAC name of 4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide?
The IUPAC name of 4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide (CID 70009575) is 4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide?
The canonical SMILES for 4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide is CCCCCN(C)CCCCCCOc1ccc(N(C)S(=O)(=O)c2ccc(OCCCC)cc2)cc1.
What is the InChIKey of 4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide?
The InChIKey is BZBQPGMGFBPHSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H46N2O4S/c1-5-7-11-22-30(3)23-12-9-10-13-25-35-27-16-14-26(15-17-27)31(4)36(32,33)29-20-18-28(19-21-29)34-24-8-6-2/h14-21H,5-13,22-25H2,1-4H3.
What are the key properties of 4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide?
4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide has a molecular weight of 518.76 g/mol, XLogP of 6.75, 19 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-butoxy-N-methyl-N-[4-[6-[methyl(pentyl)amino]hexoxy]phenyl]benzenesulfonamide is sourced from PubChem (CID 70009575), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).