N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide

C25H19F2N3O4S — CID 170225020

IUPACN-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(-c2nc(C(O)O)cc3c2[nH]c2cc(F)c(F)cc23)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H19F2N3O4S/c1-30(35(33,34)16-5-3-2-4-6-16)15-9-7-14(8-10-15)23-24-18(12-22(29-23)25(31)32)17-11-19(26)20(27)13-21(17)28-24/h2-13,25,28,31-32H,1H3
InChIKeyVHUPASRIGFMCKL-UHFFFAOYSA-N
MW495.51 g/mol
LogP4.47
Rot. Bonds5

About N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide

N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide (PubChem CID 170225020) has the molecular formula C25H19F2N3O4S and a molecular weight of 495.51 g/mol. Its IUPAC name is N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide
PubChem CID170225020
Molecular FormulaC25H19F2N3O4S
Molecular Weight495.51 g/mol
Exact Mass495.11
IUPAC NameN-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(-c2nc(C(O)O)cc3c2[nH]c2cc(F)c(F)cc23)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C25H19F2N3O4S/c1-30(35(33,34)16-5-3-2-4-6-16)15-9-7-14(8-10-15)23-24-18(12-22(29-23)25(31)32)17-11-19(26)20(27)13-21(17)28-24/h2-13,25,28,31-32H,1H3
InChIKeyVHUPASRIGFMCKL-UHFFFAOYSA-N
XLogP4.47
TPSA106.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.51
LogP ≤ 54.47
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide?
The IUPAC name of N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide (CID 170225020) is N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide?
The canonical SMILES for N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide is CN(c1ccc(-c2nc(C(O)O)cc3c2[nH]c2cc(F)c(F)cc23)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide?
The InChIKey is VHUPASRIGFMCKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H19F2N3O4S/c1-30(35(33,34)16-5-3-2-4-6-16)15-9-7-14(8-10-15)23-24-18(12-22(29-23)25(31)32)17-11-19(26)20(27)13-21(17)28-24/h2-13,25,28,31-32H,1H3.
What are the key properties of N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide?
N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide has a molecular weight of 495.51 g/mol, XLogP of 4.47, 5 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(dihydroxymethyl)-6,7-difluoro-9H-pyrido[3,4-b]indol-1-yl]phenyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 170225020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).