1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine

C23H25N3O4S2 — CID 22636747

IUPAC1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)c3cc(N)ccc32)cc1
InChIInChI=1S/C23H25N3O4S2/c1-17-4-9-20(10-5-17)31(27,28)25-14-3-15-26(23-16-19(24)8-13-22(23)25)32(29,30)21-11-6-18(2)7-12-21/h4-13,16H,3,14-15,24H2,1-2H3
InChIKeyMDFSNRJNZUWQDD-UHFFFAOYSA-N
MW471.60 g/mol
LogP3.68
Rot. Bonds4

About 1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine

1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine (PubChem CID 22636747) has the molecular formula C23H25N3O4S2 and a molecular weight of 471.60 g/mol. Its IUPAC name is 1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine.

Molecular Properties

Compound Name1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine
PubChem CID22636747
Molecular FormulaC23H25N3O4S2
Molecular Weight471.60 g/mol
Exact Mass471.13
IUPAC Name1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine
SMILESCc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)c3cc(N)ccc32)cc1
InChIInChI=1S/C23H25N3O4S2/c1-17-4-9-20(10-5-17)31(27,28)25-14-3-15-26(23-16-19(24)8-13-22(23)25)32(29,30)21-11-6-18(2)7-12-21/h4-13,16H,3,14-15,24H2,1-2H3
InChIKeyMDFSNRJNZUWQDD-UHFFFAOYSA-N
XLogP3.68
TPSA100.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500471.60
LogP ≤ 53.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

1-(4-fluorophenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-amine
CID 16642538
1,4-bis-(4-methylphenyl)sulfonyl-3,5,6,7-tetrahydro-2H-pyrrolo[3,2-b]pyridine
CID 101444934
2-[1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-yl]ethanamine
CID 14916960
7-methyl-1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,6-naphthyridine
CID 134999699
1-(4-methylphenyl)sulfonyl-2,3-dihydroindol-5-ol
CID 10779793
1-(4-chlorophenyl)sulfonyl-2,3-dihydroindol-5-amine
CID 28707138
1-(4-fluorophenyl)sulfonyl-2,3-dihydroindol-5-amine
CID 16642565
1-(benzenesulfonyl)-2,3-dihydroindol-5-amine
CID 16642564
1-(4-methylphenyl)sulfonyl-2,3-dihydroindole-5-carbonitrile
CID 71134780
1-(2,4-dimethylphenyl)sulfonyl-2,3-dihydroindol-6-amine
CID 28707117
1-(4-methylphenyl)sulfonyl-6-pyridin-3-yl-3,4-dihydro-2H-quinoline
CID 118714841
4-chloro-N-[1-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-quinolin-6-yl]benzenesulfonamide
CID 20962746

Frequently Asked Questions

What is the IUPAC name of 1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine?
The IUPAC name of 1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine (CID 22636747) is 1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine.
What is the SMILES notation for 1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine?
The canonical SMILES for 1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine is Cc1ccc(S(=O)(=O)N2CCCN(S(=O)(=O)c3ccc(C)cc3)c3cc(N)ccc32)cc1.
What is the InChIKey of 1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine?
The InChIKey is MDFSNRJNZUWQDD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25N3O4S2/c1-17-4-9-20(10-5-17)31(27,28)25-14-3-15-26(23-16-19(24)8-13-22(23)25)32(29,30)21-11-6-18(2)7-12-21/h4-13,16H,3,14-15,24H2,1-2H3.
What are the key properties of 1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine?
1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine has a molecular weight of 471.60 g/mol, XLogP of 3.68, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1,5-bis-(4-methylphenyl)sulfonyl-3,4-dihydro-2H-1,5-benzodiazepin-7-amine is sourced from PubChem (CID 22636747), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).