N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide

C25H29N3O5S — CID 70825953

IUPACN-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide
SMILESNc1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)n(C2CCC2)c2ccc(OC3COCOC3)cc12
InChIInChI=1S/C25H29N3O5S/c26-24-22-12-19(33-20-13-31-15-32-14-20)8-11-23(22)28(18-2-1-3-18)25(24)16-4-6-17(7-5-16)27-34(29,30)21-9-10-21/h4-8,11-12,18,20-21,27H,1-3,9-10,13-15,26H2
InChIKeyKLWSPZPXUAXEMI-UHFFFAOYSA-N
MW483.59 g/mol
LogP4.27
Rot. Bonds7

About N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide

N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide (PubChem CID 70825953) has the molecular formula C25H29N3O5S and a molecular weight of 483.59 g/mol. Its IUPAC name is N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide
PubChem CID70825953
Molecular FormulaC25H29N3O5S
Molecular Weight483.59 g/mol
Exact Mass483.18
IUPAC NameN-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide
SMILESNc1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)n(C2CCC2)c2ccc(OC3COCOC3)cc12
InChIInChI=1S/C25H29N3O5S/c26-24-22-12-19(33-20-13-31-15-32-14-20)8-11-23(22)28(18-2-1-3-18)25(24)16-4-6-17(7-5-16)27-34(29,30)21-9-10-21/h4-8,11-12,18,20-21,27H,1-3,9-10,13-15,26H2
InChIKeyKLWSPZPXUAXEMI-UHFFFAOYSA-N
XLogP4.27
TPSA104.81 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500483.59
LogP ≤ 54.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide (CID 70825953) is N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide is Nc1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)n(C2CCC2)c2ccc(OC3COCOC3)cc12.
What is the InChIKey of N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is KLWSPZPXUAXEMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O5S/c26-24-22-12-19(33-20-13-31-15-32-14-20)8-11-23(22)28(18-2-1-3-18)25(24)16-4-6-17(7-5-16)27-34(29,30)21-9-10-21/h4-8,11-12,18,20-21,27H,1-3,9-10,13-15,26H2.
What are the key properties of N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide?
N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 483.59 g/mol, XLogP of 4.27, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-amino-1-cyclobutyl-5-(1,3-dioxan-5-yloxy)indol-2-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 70825953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).