N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride

C28H32ClF2N3O2S — CID 45260628

IUPACN-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCCCN2CC[C@@H]3C(C2)c2cc(F)ccc2N3c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C28H31F2N3O2S.ClH/c1-20-4-11-24(12-5-20)36(34,35)31-15-2-3-16-32-17-14-28-26(19-32)25-18-22(30)8-13-27(25)33(28)23-9-6-21(29)7-10-23;/h4-13,18,26,28,31H,2-3,14-17,19H2,1H3;1H/t26?,28-;/m1./s1
InChIKeyAYGDZDJRDOWUHP-DPTRRNGNSA-N
MW548.10 g/mol
LogP5.76
Rot. Bonds8

About N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride

N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride (PubChem CID 45260628) has the molecular formula C28H32ClF2N3O2S and a molecular weight of 548.10 g/mol. Its IUPAC name is N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride.

Molecular Properties

Compound NameN-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride
PubChem CID45260628
Molecular FormulaC28H32ClF2N3O2S
Molecular Weight548.10 g/mol
Exact Mass547.19
IUPAC NameN-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride
SMILESCc1ccc(S(=O)(=O)NCCCCN2CC[C@@H]3C(C2)c2cc(F)ccc2N3c2ccc(F)cc2)cc1.Cl
InChIInChI=1S/C28H31F2N3O2S.ClH/c1-20-4-11-24(12-5-20)36(34,35)31-15-2-3-16-32-17-14-28-26(19-32)25-18-22(30)8-13-27(25)33(28)23-9-6-21(29)7-10-23;/h4-13,18,26,28,31H,2-3,14-17,19H2,1H3;1H/t26?,28-;/m1./s1
InChIKeyAYGDZDJRDOWUHP-DPTRRNGNSA-N
XLogP5.76
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500548.10
LogP ≤ 55.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride?
The IUPAC name of N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride (CID 45260628) is N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride.
What is the SMILES notation for N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride?
The canonical SMILES for N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride is Cc1ccc(S(=O)(=O)NCCCCN2CC[C@@H]3C(C2)c2cc(F)ccc2N3c2ccc(F)cc2)cc1.Cl.
What is the InChIKey of N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride?
The InChIKey is AYGDZDJRDOWUHP-DPTRRNGNSA-N. The full InChI is InChI=1S/C28H31F2N3O2S.ClH/c1-20-4-11-24(12-5-20)36(34,35)31-15-2-3-16-32-17-14-28-26(19-32)25-18-22(30)8-13-27(25)33(28)23-9-6-21(29)7-10-23;/h4-13,18,26,28,31H,2-3,14-17,19H2,1H3;1H/t26?,28-;/m1./s1.
What are the key properties of N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride?
N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride has a molecular weight of 548.10 g/mol, XLogP of 5.76, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[(4aR)-8-fluoro-5-(4-fluorophenyl)-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-2-yl]butyl]-4-methylbenzenesulfonamide;hydrochloride is sourced from PubChem (CID 45260628), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).