4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide

C26H25F3N4O3S — CID 25052323

IUPAC4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(S(N)(=O)=O)cc3)c1)=N2
InChIInChI=1S/C26H25F3N4O3S/c1-15(2)14-31-22-12-24-23(11-20(22)26(27,28)29)33-25(34)13-21(32-24)18-5-3-4-17(10-18)16-6-8-19(9-7-16)37(30,35)36/h3-12,15,31H,13-14H2,1-2H3,(H,33,34)(H2,30,35,36)
InChIKeyKVDFERDXWYRMJL-UHFFFAOYSA-N
MW530.57 g/mol
LogP5.55
Rot. Bonds6

About 4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide

4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide (PubChem CID 25052323) has the molecular formula C26H25F3N4O3S and a molecular weight of 530.57 g/mol. Its IUPAC name is 4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide.

Molecular Properties

Compound Name4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
PubChem CID25052323
Molecular FormulaC26H25F3N4O3S
Molecular Weight530.57 g/mol
Exact Mass530.16
IUPAC Name4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide
SMILESCC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(S(N)(=O)=O)cc3)c1)=N2
InChIInChI=1S/C26H25F3N4O3S/c1-15(2)14-31-22-12-24-23(11-20(22)26(27,28)29)33-25(34)13-21(32-24)18-5-3-4-17(10-18)16-6-8-19(9-7-16)37(30,35)36/h3-12,15,31H,13-14H2,1-2H3,(H,33,34)(H2,30,35,36)
InChIKeyKVDFERDXWYRMJL-UHFFFAOYSA-N
XLogP5.55
TPSA113.65 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500530.57
LogP ≤ 55.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?
The IUPAC name of 4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide (CID 25052323) is 4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide.
What is the SMILES notation for 4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?
The canonical SMILES for 4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide is CC(C)CNc1cc2c(cc1C(F)(F)F)NC(=O)CC(c1cccc(-c3ccc(S(N)(=O)=O)cc3)c1)=N2.
What is the InChIKey of 4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?
The InChIKey is KVDFERDXWYRMJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H25F3N4O3S/c1-15(2)14-31-22-12-24-23(11-20(22)26(27,28)29)33-25(34)13-21(32-24)18-5-3-4-17(10-18)16-6-8-19(9-7-16)37(30,35)36/h3-12,15,31H,13-14H2,1-2H3,(H,33,34)(H2,30,35,36).
What are the key properties of 4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide?
4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide has a molecular weight of 530.57 g/mol, XLogP of 5.55, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[3-[7-(2-methylpropylamino)-2-oxo-8-(trifluoromethyl)-1,3-dihydro-1,5-benzodiazepin-4-yl]phenyl]benzenesulfonamide is sourced from PubChem (CID 25052323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).