N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide

C27H36N2O5S — CID 22004703

IUPACN-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCNCCCOc1ccc(C(=O)c2c(C(C)CC)oc3ccc(NS(C)(=O)=O)cc23)cc1
InChIInChI=1S/C27H36N2O5S/c1-5-7-15-28-16-8-17-33-22-12-9-20(10-13-22)26(30)25-23-18-21(29-35(4,31)32)11-14-24(23)34-27(25)19(3)6-2/h9-14,18-19,28-29H,5-8,15-17H2,1-4H3
InChIKeyXJODRVZNRVXTSL-UHFFFAOYSA-N
MW500.66 g/mol
LogP5.71
Rot. Bonds14

About N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide

N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide (PubChem CID 22004703) has the molecular formula C27H36N2O5S and a molecular weight of 500.66 g/mol. Its IUPAC name is N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
PubChem CID22004703
Molecular FormulaC27H36N2O5S
Molecular Weight500.66 g/mol
Exact Mass500.23
IUPAC NameN-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide
SMILESCCCCNCCCOc1ccc(C(=O)c2c(C(C)CC)oc3ccc(NS(C)(=O)=O)cc23)cc1
InChIInChI=1S/C27H36N2O5S/c1-5-7-15-28-16-8-17-33-22-12-9-20(10-13-22)26(30)25-23-18-21(29-35(4,31)32)11-14-24(23)34-27(25)19(3)6-2/h9-14,18-19,28-29H,5-8,15-17H2,1-4H3
InChIKeyXJODRVZNRVXTSL-UHFFFAOYSA-N
XLogP5.71
TPSA97.64 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds14
Heavy Atoms35
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.66
LogP ≤ 55.71
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid
CID 19754398
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide;hydrogen sulfate
CID 56941412
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-(2,2,3,3,4,4,4-heptadeuteriobutyl)-1-benzofuran-5-yl]methanesulfonamide
CID 131674223
[4-[2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carbonyl]phenyl] trifluoromethanesulfonate
CID 71656620
[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678
N-[3-[4-[3-[bis(1,1-dideuteriobutyl)amino]-1,1,2,2,3,3-hexadeuteriopropoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
CID 72734946
methyl 2-butyl-5-(methanesulfonamido)-1-benzofuran-3-carboxylate
CID 68747130
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzothiophen-5-yl]methanesulfonamide
CID 19754264
N-[3-[4-[3-[bis(butylamino)amino]propoxy]benzoyl]-2-butyl-1-benzofuran-5-yl]-N-methylsulfonylmethanesulfonamide
CID 163858981
N-[3-(4-fluorobenzoyl)-2-methyl-1-benzofuran-5-yl]methanesulfonamide
CID 118941613
4-[2-(butylamino)ethoxy]benzoic acid
CID 103232655
CID 158215415
CID 158215415

Frequently Asked Questions

What is the IUPAC name of N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The IUPAC name of N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide (CID 22004703) is N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide.
What is the SMILES notation for N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The canonical SMILES for N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide is CCCCNCCCOc1ccc(C(=O)c2c(C(C)CC)oc3ccc(NS(C)(=O)=O)cc23)cc1.
What is the InChIKey of N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
The InChIKey is XJODRVZNRVXTSL-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H36N2O5S/c1-5-7-15-28-16-8-17-33-22-12-9-20(10-13-22)26(30)25-23-18-21(29-35(4,31)32)11-14-24(23)34-27(25)19(3)6-2/h9-14,18-19,28-29H,5-8,15-17H2,1-4H3.
What are the key properties of N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide?
N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide has a molecular weight of 500.66 g/mol, XLogP of 5.71, 14 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-butan-2-yl-3-[4-[3-(butylamino)propoxy]benzoyl]-1-benzofuran-5-yl]methanesulfonamide is sourced from PubChem (CID 22004703), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).