N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide

C42H38F3N5O4S2 — CID 58790954

IUPACN-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCCN(c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccc(C(F)(F)F)c5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C42H38F3N5O4S2/c1-48(2)24-11-25-50(56(53,54)34-15-8-5-9-16-34)32-20-18-29(19-21-32)37-28-46-41-40(39(37)30-12-6-4-7-13-30)36-27-33(22-23-38(36)47-41)49(3)55(51,52)35-17-10-14-31(26-35)42(43,44)45/h4-10,12-23,26-28H,11,24-25H2,1-3H3,(H,46,47)
InChIKeySSBNARWAQHBZOP-UHFFFAOYSA-N
MW797.93 g/mol
LogP9.04
Rot. Bonds12

About N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide

N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide (PubChem CID 58790954) has the molecular formula C42H38F3N5O4S2 and a molecular weight of 797.93 g/mol. Its IUPAC name is N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide.

Molecular Properties

Compound NameN-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
PubChem CID58790954
Molecular FormulaC42H38F3N5O4S2
Molecular Weight797.93 g/mol
Exact Mass797.23
IUPAC NameN-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide
SMILESCN(C)CCCN(c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccc(C(F)(F)F)c5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)c1ccccc1
InChIInChI=1S/C42H38F3N5O4S2/c1-48(2)24-11-25-50(56(53,54)34-15-8-5-9-16-34)32-20-18-29(19-21-32)37-28-46-41-40(39(37)30-12-6-4-7-13-30)36-27-33(22-23-38(36)47-41)49(3)55(51,52)35-17-10-14-31(26-35)42(43,44)45/h4-10,12-23,26-28H,11,24-25H2,1-3H3,(H,46,47)
InChIKeySSBNARWAQHBZOP-UHFFFAOYSA-N
XLogP9.04
TPSA106.68 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms56
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500797.93
LogP ≤ 59.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The IUPAC name of N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide (CID 58790954) is N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide.
What is the SMILES notation for N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The canonical SMILES for N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide is CN(C)CCCN(c1ccc(-c2cnc3[nH]c4ccc(N(C)S(=O)(=O)c5cccc(C(F)(F)F)c5)cc4c3c2-c2ccccc2)cc1)S(=O)(=O)c1ccccc1.
What is the InChIKey of N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
The InChIKey is SSBNARWAQHBZOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C42H38F3N5O4S2/c1-48(2)24-11-25-50(56(53,54)34-15-8-5-9-16-34)32-20-18-29(19-21-32)37-28-46-41-40(39(37)30-12-6-4-7-13-30)36-27-33(22-23-38(36)47-41)49(3)55(51,52)35-17-10-14-31(26-35)42(43,44)45/h4-10,12-23,26-28H,11,24-25H2,1-3H3,(H,46,47).
What are the key properties of N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide?
N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide has a molecular weight of 797.93 g/mol, XLogP of 9.04, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[4-[benzenesulfonyl-[3-(dimethylamino)propyl]amino]phenyl]-4-phenyl-9H-pyrido[2,3-b]indol-6-yl]-N-methyl-3-(trifluoromethyl)benzenesulfonamide is sourced from PubChem (CID 58790954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).