7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine

C19H21N3O2S — CID 22153709

IUPAC7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine
SMILESCCCS(=O)(=O)c1cc(C)cc2c1N=C(N)CN=C2c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-3-9-25(23,24)16-11-13(2)10-15-18(14-7-5-4-6-8-14)21-12-17(20)22-19(15)16/h4-8,10-11H,3,9,12H2,1-2H3,(H2,20,22)
InChIKeyPFKLJJHXGKEAAW-UHFFFAOYSA-N
MW355.46 g/mol
LogP3.02
Rot. Bonds4

About 7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine

7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine (PubChem CID 22153709) has the molecular formula C19H21N3O2S and a molecular weight of 355.46 g/mol. Its IUPAC name is 7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine.

Molecular Properties

Compound Name7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine
PubChem CID22153709
Molecular FormulaC19H21N3O2S
Molecular Weight355.46 g/mol
Exact Mass355.14
IUPAC Name7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine
SMILESCCCS(=O)(=O)c1cc(C)cc2c1N=C(N)CN=C2c1ccccc1
InChIInChI=1S/C19H21N3O2S/c1-3-9-25(23,24)16-11-13(2)10-15-18(14-7-5-4-6-8-14)21-12-17(20)22-19(15)16/h4-8,10-11H,3,9,12H2,1-2H3,(H2,20,22)
InChIKeyPFKLJJHXGKEAAW-UHFFFAOYSA-N
XLogP3.02
TPSA84.88 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500355.46
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine?
The IUPAC name of 7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine (CID 22153709) is 7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine.
What is the SMILES notation for 7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine?
The canonical SMILES for 7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine is CCCS(=O)(=O)c1cc(C)cc2c1N=C(N)CN=C2c1ccccc1.
What is the InChIKey of 7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine?
The InChIKey is PFKLJJHXGKEAAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H21N3O2S/c1-3-9-25(23,24)16-11-13(2)10-15-18(14-7-5-4-6-8-14)21-12-17(20)22-19(15)16/h4-8,10-11H,3,9,12H2,1-2H3,(H2,20,22).
What are the key properties of 7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine?
7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine has a molecular weight of 355.46 g/mol, XLogP of 3.02, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-5-phenyl-9-propylsulfonyl-3H-1,4-benzodiazepin-2-amine is sourced from PubChem (CID 22153709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).