N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide

C23H39NO4S — CID 59941104

IUPACN-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide
SMILESCCCCOc1ccc2c(c1)C(N(CCCC)S(=O)(=O)CCCC)CC(C)(C)O2
InChIInChI=1S/C23H39NO4S/c1-6-9-14-24(29(25,26)16-11-8-3)21-18-23(4,5)28-22-13-12-19(17-20(21)22)27-15-10-7-2/h12-13,17,21H,6-11,14-16,18H2,1-5H3
InChIKeyWQSUSVKFGAEFKS-UHFFFAOYSA-N
MW425.64 g/mol
LogP5.70
Rot. Bonds12

About N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide

N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide (PubChem CID 59941104) has the molecular formula C23H39NO4S and a molecular weight of 425.64 g/mol. Its IUPAC name is N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide.

Molecular Properties

Compound NameN-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide
PubChem CID59941104
Molecular FormulaC23H39NO4S
Molecular Weight425.64 g/mol
Exact Mass425.26
IUPAC NameN-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide
SMILESCCCCOc1ccc2c(c1)C(N(CCCC)S(=O)(=O)CCCC)CC(C)(C)O2
InChIInChI=1S/C23H39NO4S/c1-6-9-14-24(29(25,26)16-11-8-3)21-18-23(4,5)28-22-13-12-19(17-20(21)22)27-15-10-7-2/h12-13,17,21H,6-11,14-16,18H2,1-5H3
InChIKeyWQSUSVKFGAEFKS-UHFFFAOYSA-N
XLogP5.70
TPSA55.84 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds12
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500425.64
LogP ≤ 55.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

4-[(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-methylsulfonylamino]butanoic acid
CID 59941134
N-(6-fluoro-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-hexylethanesulfonamide
CID 59941111
N-(3-ethoxypropyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide
CID 59941138
N-butyl-N-(7-methoxy-2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide
CID 59941013
6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-ol
CID 11831848
N-[2,2-dimethyl-6-(pyridin-3-ylmethoxy)-3,4-dihydrochromen-4-yl]-N-propylethanesulfonamide
CID 59941052
4-[butylsulfonyl(methyl)amino]-2,2-dimethyl-3,4-dihydrochromene-6-carboxamide
CID 15338757
N-(5-hydroxypentyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide
CID 59941106
N-(4,4,4-trifluorobutyl)-N-(2,2,6-trimethyl-3,4-dihydrochromen-4-yl)ethanesulfonamide
CID 21257145
ethyl 2-[[4-[2-methoxyethyl(methylsulfonyl)amino]-2,2-dimethyl-3,4-dihydrochromen-6-yl]oxy]acetate
CID 59941058
N-butyl-2,2-dimethyl-6-propoxy-3,4-dihydrochromen-4-amine
CID 82461986
5-[[2,2-dimethyl-4-(propylsulfonylamino)-3,4-dihydrochromen-6-yl]oxy]pentanoic acid
CID 21264515

Frequently Asked Questions

What is the IUPAC name of N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide?
The IUPAC name of N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide (CID 59941104) is N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide.
What is the SMILES notation for N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide?
The canonical SMILES for N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide is CCCCOc1ccc2c(c1)C(N(CCCC)S(=O)(=O)CCCC)CC(C)(C)O2.
What is the InChIKey of N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide?
The InChIKey is WQSUSVKFGAEFKS-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H39NO4S/c1-6-9-14-24(29(25,26)16-11-8-3)21-18-23(4,5)28-22-13-12-19(17-20(21)22)27-15-10-7-2/h12-13,17,21H,6-11,14-16,18H2,1-5H3.
What are the key properties of N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide?
N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide has a molecular weight of 425.64 g/mol, XLogP of 5.70, 12 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(6-butoxy-2,2-dimethyl-3,4-dihydrochromen-4-yl)-N-butylbutane-1-sulfonamide is sourced from PubChem (CID 59941104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).