N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide

C22H22N4O3S — CID 126520029

IUPACN-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide
SMILESC[C@@]12Cc3[nH]c(-c4ccnc(NS(C)(=O)=O)c4)c(Nc4ccccc4)c3C(=O)[C@@H]1C2
InChIInChI=1S/C22H22N4O3S/c1-22-11-15(22)21(27)18-16(12-22)25-19(20(18)24-14-6-4-3-5-7-14)13-8-9-23-17(10-13)26-30(2,28)29/h3-10,15,24-25H,11-12H2,1-2H3,(H,23,26)/t15-,22+/m0/s1
InChIKeyFLNPKTOPNJFRHO-OYHNWAKOSA-N
MW422.51 g/mol
LogP3.96
Rot. Bonds5

About N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide

N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide (PubChem CID 126520029) has the molecular formula C22H22N4O3S and a molecular weight of 422.51 g/mol. Its IUPAC name is N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide.

Molecular Properties

Compound NameN-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide
PubChem CID126520029
Molecular FormulaC22H22N4O3S
Molecular Weight422.51 g/mol
Exact Mass422.14
IUPAC NameN-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide
SMILESC[C@@]12Cc3[nH]c(-c4ccnc(NS(C)(=O)=O)c4)c(Nc4ccccc4)c3C(=O)[C@@H]1C2
InChIInChI=1S/C22H22N4O3S/c1-22-11-15(22)21(27)18-16(12-22)25-19(20(18)24-14-6-4-3-5-7-14)13-8-9-23-17(10-13)26-30(2,28)29/h3-10,15,24-25H,11-12H2,1-2H3,(H,23,26)/t15-,22+/m0/s1
InChIKeyFLNPKTOPNJFRHO-OYHNWAKOSA-N
XLogP3.96
TPSA103.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.51
LogP ≤ 53.96
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Analyze N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide?
The IUPAC name of N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide (CID 126520029) is N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide.
What is the SMILES notation for N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide?
The canonical SMILES for N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide is C[C@@]12Cc3[nH]c(-c4ccnc(NS(C)(=O)=O)c4)c(Nc4ccccc4)c3C(=O)[C@@H]1C2.
What is the InChIKey of N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide?
The InChIKey is FLNPKTOPNJFRHO-OYHNWAKOSA-N. The full InChI is InChI=1S/C22H22N4O3S/c1-22-11-15(22)21(27)18-16(12-22)25-19(20(18)24-14-6-4-3-5-7-14)13-8-9-23-17(10-13)26-30(2,28)29/h3-10,15,24-25H,11-12H2,1-2H3,(H,23,26)/t15-,22+/m0/s1.
What are the key properties of N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide?
N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide has a molecular weight of 422.51 g/mol, XLogP of 3.96, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR,5aR)-3-anilino-5a-methyl-4-oxo-1,4a,5,6-tetrahydrocyclopropa[f]indol-2-yl]-2-pyridinyl]methanesulfonamide is sourced from PubChem (CID 126520029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).