N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide

C31H44N2O5S — CID 66653298

IUPACN-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide
SMILESCCCCc1c(NS(C)(=O)=O)c2ccocc-2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C31H44N2O5S/c1-5-8-12-27-29(28-23-37-22-17-26(28)30(27)32-39(4,35)36)31(34)24-13-15-25(16-14-24)38-21-11-20-33(18-9-6-2)19-10-7-3/h13-17,22-23,32H,5-12,18-21H2,1-4H3
InChIKeyYIFFFPCNAGRNKI-UHFFFAOYSA-N
MW556.77 g/mol
LogP7.00
Rot. Bonds18

About N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide

N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide (PubChem CID 66653298) has the molecular formula C31H44N2O5S and a molecular weight of 556.77 g/mol. Its IUPAC name is N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide.

Molecular Properties

Compound NameN-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide
PubChem CID66653298
Molecular FormulaC31H44N2O5S
Molecular Weight556.77 g/mol
Exact Mass556.30
IUPAC NameN-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide
SMILESCCCCc1c(NS(C)(=O)=O)c2ccocc-2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1
InChIInChI=1S/C31H44N2O5S/c1-5-8-12-27-29(28-23-37-22-17-26(28)30(27)32-39(4,35)36)31(34)24-13-15-25(16-14-24)38-21-11-20-33(18-9-6-2)19-10-7-3/h13-17,22-23,32H,5-12,18-21H2,1-4H3
InChIKeyYIFFFPCNAGRNKI-UHFFFAOYSA-N
XLogP7.00
TPSA88.85 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds18
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500556.77
LogP ≤ 57.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzothiophen-5-yl]methanesulfonamide
CID 19754264
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
N-[3-[4-[3-(dibutylamino)propoxy]benzoyl]-2-propan-2-yl-1-benzofuran-5-yl]methanesulfonamide;4-methylbenzenesulfonic acid
CID 19754398
[2-butyl-5-(propan-2-ylsulfamoylamino)-1-benzofuran-3-yl]-[4-[3-(dibutylamino)propoxy]phenyl]methanone
CID 164609678
(5-amino-3-butyl-1-methylindol-2-yl)-[4-[3-(dibutylamino)propoxy]phenyl]methanone;oxalic acid
CID 19754300
2-butyl-3-[4-[3-(dibutylamino)propoxy]benzoyl]-1-benzofuran-5-carboxamide
CID 10207559
N-butyl-N-[3-[4-(4-methylphenyl)sulfonylphenoxy]propyl]butan-1-amine;oxalic acid
CID 14751828
N-[2-butyl-3-[4-[3-(dibutylamino)propoxy]phenoxy]-1-benzofuran-5-yl]methanesulfonamide;hydrochloride
CID 141320691
[4-[3-(dibutylamino)propoxy]phenyl]-(2-phenylindolizin-3-yl)methanone
CID 12844816
3-(dibutylamino)-1-(4-propoxyphenyl)propan-1-one;hydrochloride
CID 3066651
(2,6-dimethylphenyl)-(4-dodecoxyphenyl)methanone
CID 90192160

Frequently Asked Questions

What is the IUPAC name of N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide?
The IUPAC name of N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide (CID 66653298) is N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide.
What is the SMILES notation for N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide?
The canonical SMILES for N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide is CCCCc1c(NS(C)(=O)=O)c2ccocc-2c1C(=O)c1ccc(OCCCN(CCCC)CCCC)cc1.
What is the InChIKey of N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide?
The InChIKey is YIFFFPCNAGRNKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H44N2O5S/c1-5-8-12-27-29(28-23-37-22-17-26(28)30(27)32-39(4,35)36)31(34)24-13-15-25(16-14-24)38-21-11-20-33(18-9-6-2)19-10-7-3/h13-17,22-23,32H,5-12,18-21H2,1-4H3.
What are the key properties of N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide?
N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide has a molecular weight of 556.77 g/mol, XLogP of 7.00, 18 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-butyl-7-[4-[3-(dibutylamino)propoxy]benzoyl]cyclopenta[c]pyran-5-yl]methanesulfonamide is sourced from PubChem (CID 66653298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).