N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide

C23H21F2N3O3S — CID 58694106

IUPACN-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide
SMILESN#Cc1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)n(CC2CC2)c2cc(OC(F)F)ccc12
InChIInChI=1S/C23H21F2N3O3S/c24-23(25)31-17-7-10-19-20(12-26)22(28(21(19)11-17)13-14-1-2-14)15-3-5-16(6-4-15)27-32(29,30)18-8-9-18/h3-7,10-11,14,18,23,27H,1-2,8-9,13H2
InChIKeyVXAPAEVOOKHHDG-UHFFFAOYSA-N
MW457.50 g/mol
LogP5.10
Rot. Bonds8

About N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide

N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide (PubChem CID 58694106) has the molecular formula C23H21F2N3O3S and a molecular weight of 457.50 g/mol. Its IUPAC name is N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide.

Molecular Properties

Compound NameN-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide
PubChem CID58694106
Molecular FormulaC23H21F2N3O3S
Molecular Weight457.50 g/mol
Exact Mass457.13
IUPAC NameN-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide
SMILESN#Cc1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)n(CC2CC2)c2cc(OC(F)F)ccc12
InChIInChI=1S/C23H21F2N3O3S/c24-23(25)31-17-7-10-19-20(12-26)22(28(21(19)11-17)13-14-1-2-14)15-3-5-16(6-4-15)27-32(29,30)18-8-9-18/h3-7,10-11,14,18,23,27H,1-2,8-9,13H2
InChIKeyVXAPAEVOOKHHDG-UHFFFAOYSA-N
XLogP5.10
TPSA84.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500457.50
LogP ≤ 55.10
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide?
The IUPAC name of N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide (CID 58694106) is N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide.
What is the SMILES notation for N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide?
The canonical SMILES for N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide is N#Cc1c(-c2ccc(NS(=O)(=O)C3CC3)cc2)n(CC2CC2)c2cc(OC(F)F)ccc12.
What is the InChIKey of N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide?
The InChIKey is VXAPAEVOOKHHDG-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H21F2N3O3S/c24-23(25)31-17-7-10-19-20(12-26)22(28(21(19)11-17)13-14-1-2-14)15-3-5-16(6-4-15)27-32(29,30)18-8-9-18/h3-7,10-11,14,18,23,27H,1-2,8-9,13H2.
What are the key properties of N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide?
N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide has a molecular weight of 457.50 g/mol, XLogP of 5.10, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-cyano-1-(cyclopropylmethyl)-6-(difluoromethoxy)indol-2-yl]phenyl]cyclopropanesulfonamide is sourced from PubChem (CID 58694106), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).