1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

C17H24Cl2N2O2S — CID 71161347

IUPAC1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(S(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H24Cl2N2O2S/c1-17(2,3)12-16(22)20-7-4-8-21(10-9-20)24(23)15-6-5-13(18)11-14(15)19/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyJZWIQAKTQRJNHU-UHFFFAOYSA-N
MW391.36 g/mol
LogP3.99
Rot. Bonds3

About 1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one

1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (PubChem CID 71161347) has the molecular formula C17H24Cl2N2O2S and a molecular weight of 391.36 g/mol. Its IUPAC name is 1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.

Molecular Properties

Compound Name1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
PubChem CID71161347
Molecular FormulaC17H24Cl2N2O2S
Molecular Weight391.36 g/mol
Exact Mass390.09
IUPAC Name1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
SMILESCC(C)(C)CC(=O)N1CCCN(S(=O)c2ccc(Cl)cc2Cl)CC1
InChIInChI=1S/C17H24Cl2N2O2S/c1-17(2,3)12-16(22)20-7-4-8-21(10-9-20)24(23)15-6-5-13(18)11-14(15)19/h5-6,11H,4,7-10,12H2,1-3H3
InChIKeyJZWIQAKTQRJNHU-UHFFFAOYSA-N
XLogP3.99
TPSA40.62 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.36
LogP ≤ 53.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

1-[4-(2,4-dichlorobenzoyl)-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one
CID 110799323
1-(4-acetyl-1,4-diazepan-1-yl)-3,3-dimethylbutan-1-one
CID 110738741
3,3-dimethyl-1-(4-phenyl-1,4-diazepan-1-yl)butan-1-one
CID 110873807
2-(2,4-dichlorophenoxy)-1-[4-[2-(2,4-dichlorophenoxy)acetyl]-1,4-diazepan-1-yl]ethanone
CID 1232742
1-[4-(3,4-dichlorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 8925068
3,3-dimethyl-1-[4-(4-propan-2-ylbenzoyl)-1,4-diazepan-1-yl]butan-1-one
CID 110798419
3-(2,4-dichloroanilino)-1-pyrrolidin-1-ylpropan-1-one
CID 109013396
1-[4-(3,4-difluorophenyl)sulfonylpiperazin-1-yl]-3,3-dimethylbutan-1-one
CID 38700227
8-chloro-3-(3,3-dimethylbutanoyl)-2,4,4a,6-tetrahydro-1H-pyrazino[2,1-c][1,4]benzodiazepine-5,11-dione
CID 3313574
7-(1,4-diazepane-1-carbonyl)-2-(2,4-dichlorophenyl)-1-(3,3-dimethylbutanoyl)-3,5-dihydro-2H-1,5-benzodiazepin-4-one
CID 23996433
2,4-dichloro-N-[[1-(3,3-dimethylbutanoyl)piperidin-4-yl]-phenylmethyl]benzamide
CID 70842943
3,4-dichloro-N-[1-(3,3-dimethylbutanoyl)piperidin-4-yl]benzamide
CID 108559223

Frequently Asked Questions

What is the IUPAC name of 1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The IUPAC name of 1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one (CID 71161347) is 1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one.
What is the SMILES notation for 1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The canonical SMILES for 1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is CC(C)(C)CC(=O)N1CCCN(S(=O)c2ccc(Cl)cc2Cl)CC1.
What is the InChIKey of 1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
The InChIKey is JZWIQAKTQRJNHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H24Cl2N2O2S/c1-17(2,3)12-16(22)20-7-4-8-21(10-9-20)24(23)15-6-5-13(18)11-14(15)19/h5-6,11H,4,7-10,12H2,1-3H3.
What are the key properties of 1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one?
1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one has a molecular weight of 391.36 g/mol, XLogP of 3.99, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(2,4-dichlorophenyl)sulfinyl-1,4-diazepan-1-yl]-3,3-dimethylbutan-1-one is sourced from PubChem (CID 71161347), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).