2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

C22H24N2O4S — CID 33183639

IUPAC2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)C3=Cc4ccccc4OC3)CC2)cc1
InChIInChI=1S/C22H24N2O4S/c1-17-7-9-20(10-8-17)29(26,27)24-12-4-11-23(13-14-24)22(25)19-15-18-5-2-3-6-21(18)28-16-19/h2-3,5-10,15H,4,11-14,16H2,1H3
InChIKeyGXVLGPZSGHRTJZ-UHFFFAOYSA-N
MW412.51 g/mol
LogP2.69
Rot. Bonds3

About 2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone

2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (PubChem CID 33183639) has the molecular formula C22H24N2O4S and a molecular weight of 412.51 g/mol. Its IUPAC name is 2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.

Molecular Properties

Compound Name2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
PubChem CID33183639
Molecular FormulaC22H24N2O4S
Molecular Weight412.51 g/mol
Exact Mass412.15
IUPAC Name2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
SMILESCc1ccc(S(=O)(=O)N2CCCN(C(=O)C3=Cc4ccccc4OC3)CC2)cc1
InChIInChI=1S/C22H24N2O4S/c1-17-7-9-20(10-8-17)29(26,27)24-12-4-11-23(13-14-24)22(25)19-15-18-5-2-3-6-21(18)28-16-19/h2-3,5-10,15H,4,11-14,16H2,1H3
InChIKeyGXVLGPZSGHRTJZ-UHFFFAOYSA-N
XLogP2.69
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500412.51
LogP ≤ 52.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

2H-chromen-3-yl-[4-(2,3-dihydro-1H-inden-5-ylsulfonyl)piperazin-1-yl]methanone
CID 26787013
2H-chromen-3-yl-(4-propylsulfonylpiperazin-1-yl)methanone
CID 75538257
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-(4-phenoxyphenyl)methanone
CID 17491479
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-(4-phenylphenyl)methanone
CID 1147933
[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]-[3-(trifluoromethyl)phenyl]methanone
CID 30796899
[4-(4-methylphenyl)sulfonylpiperazin-1-yl]-pyrrolidin-1-ylmethanone
CID 849899
(2-methylphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 1075998
(2-hydroxyphenyl)-[4-(4-methylphenyl)sulfonylpiperazin-1-yl]methanone
CID 27508668
ethyl 4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carboxylate
CID 110799188
1,2-dihydroacenaphthylen-5-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 18137729
[2-[4-(4-methylphenyl)sulfonyl-1,4-diazepane-1-carbonyl]phenyl]-thiophen-2-ylmethanone
CID 17420704
cyclopentyl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone
CID 38838505

Frequently Asked Questions

What is the IUPAC name of 2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The IUPAC name of 2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone (CID 33183639) is 2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone.
What is the SMILES notation for 2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The canonical SMILES for 2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is Cc1ccc(S(=O)(=O)N2CCCN(C(=O)C3=Cc4ccccc4OC3)CC2)cc1.
What is the InChIKey of 2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
The InChIKey is GXVLGPZSGHRTJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H24N2O4S/c1-17-7-9-20(10-8-17)29(26,27)24-12-4-11-23(13-14-24)22(25)19-15-18-5-2-3-6-21(18)28-16-19/h2-3,5-10,15H,4,11-14,16H2,1H3.
What are the key properties of 2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone?
2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone has a molecular weight of 412.51 g/mol, XLogP of 2.69, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-chromen-3-yl-[4-(4-methylphenyl)sulfonyl-1,4-diazepan-1-yl]methanone is sourced from PubChem (CID 33183639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).