N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide

C21H18N4O2S — CID 56650264

IUPACN-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc([C@H]4C[C@@H]4N)cn3)c2)cc1
InChIInChI=1S/C21H18N4O2S/c22-12-14-4-7-18(8-5-14)28(26,27)25-17-3-1-2-15(10-17)21-9-6-16(13-24-21)19-11-20(19)23/h1-10,13,19-20,25H,11,23H2/t19-,20+/m1/s1
InChIKeyZWIYKBPLUJMBJN-UXHICEINSA-N
MW390.47 g/mol
LogP3.24
Rot. Bonds5

About N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide

N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide (PubChem CID 56650264) has the molecular formula C21H18N4O2S and a molecular weight of 390.47 g/mol. Its IUPAC name is N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide.

Molecular Properties

Compound NameN-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide
PubChem CID56650264
Molecular FormulaC21H18N4O2S
Molecular Weight390.47 g/mol
Exact Mass390.12
IUPAC NameN-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide
SMILESN#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc([C@H]4C[C@@H]4N)cn3)c2)cc1
InChIInChI=1S/C21H18N4O2S/c22-12-14-4-7-18(8-5-14)28(26,27)25-17-3-1-2-15(10-17)21-9-6-16(13-24-21)19-11-20(19)23/h1-10,13,19-20,25H,11,23H2/t19-,20+/m1/s1
InChIKeyZWIYKBPLUJMBJN-UXHICEINSA-N
XLogP3.24
TPSA108.87 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.47
LogP ≤ 53.24
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide?
The IUPAC name of N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide (CID 56650264) is N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide.
What is the SMILES notation for N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide?
The canonical SMILES for N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide is N#Cc1ccc(S(=O)(=O)Nc2cccc(-c3ccc([C@H]4C[C@@H]4N)cn3)c2)cc1.
What is the InChIKey of N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide?
The InChIKey is ZWIYKBPLUJMBJN-UXHICEINSA-N. The full InChI is InChI=1S/C21H18N4O2S/c22-12-14-4-7-18(8-5-14)28(26,27)25-17-3-1-2-15(10-17)21-9-6-16(13-24-21)19-11-20(19)23/h1-10,13,19-20,25H,11,23H2/t19-,20+/m1/s1.
What are the key properties of N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide?
N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide has a molecular weight of 390.47 g/mol, XLogP of 3.24, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[5-[(1R,2S)-2-aminocyclopropyl]-2-pyridinyl]phenyl]-4-cyanobenzenesulfonamide is sourced from PubChem (CID 56650264), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).