2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide

C28H39N3O5S — CID 68706661

IUPAC2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide
SMILESCCCCN(CCCC)CCS(=O)(=O)Nc1ccc(C(=O)c2c(C)c(OC)c3ccccn23)cc1OC
InChIInChI=1S/C28H39N3O5S/c1-6-8-15-30(16-9-7-2)18-19-37(33,34)29-23-14-13-22(20-25(23)35-4)27(32)26-21(3)28(36-5)24-12-10-11-17-31(24)26/h10-14,17,20,29H,6-9,15-16,18-19H2,1-5H3
InChIKeyKSESSRKOFAWYGL-UHFFFAOYSA-N
MW529.70 g/mol
LogP5.14
Rot. Bonds15

About 2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide

2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide (PubChem CID 68706661) has the molecular formula C28H39N3O5S and a molecular weight of 529.70 g/mol. Its IUPAC name is 2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide.

Molecular Properties

Compound Name2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide
PubChem CID68706661
Molecular FormulaC28H39N3O5S
Molecular Weight529.70 g/mol
Exact Mass529.26
IUPAC Name2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide
SMILESCCCCN(CCCC)CCS(=O)(=O)Nc1ccc(C(=O)c2c(C)c(OC)c3ccccn23)cc1OC
InChIInChI=1S/C28H39N3O5S/c1-6-8-15-30(16-9-7-2)18-19-37(33,34)29-23-14-13-22(20-25(23)35-4)27(32)26-21(3)28(36-5)24-12-10-11-17-31(24)26/h10-14,17,20,29H,6-9,15-16,18-19H2,1-5H3
InChIKeyKSESSRKOFAWYGL-UHFFFAOYSA-N
XLogP5.14
TPSA89.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds15
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.70
LogP ≤ 55.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of 2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide?
The IUPAC name of 2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide (CID 68706661) is 2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide.
What is the SMILES notation for 2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide?
The canonical SMILES for 2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide is CCCCN(CCCC)CCS(=O)(=O)Nc1ccc(C(=O)c2c(C)c(OC)c3ccccn23)cc1OC.
What is the InChIKey of 2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide?
The InChIKey is KSESSRKOFAWYGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H39N3O5S/c1-6-8-15-30(16-9-7-2)18-19-37(33,34)29-23-14-13-22(20-25(23)35-4)27(32)26-21(3)28(36-5)24-12-10-11-17-31(24)26/h10-14,17,20,29H,6-9,15-16,18-19H2,1-5H3.
What are the key properties of 2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide?
2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide has a molecular weight of 529.70 g/mol, XLogP of 5.14, 15 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(dibutylamino)-N-[2-methoxy-4-(1-methoxy-2-methylindolizine-3-carbonyl)phenyl]ethanesulfonamide is sourced from PubChem (CID 68706661), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).