1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

C14H19BrN2O3S — CID 61060326

IUPAC1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2O3S/c1-2-14(18)16-8-3-9-17(11-10-16)21(19,20)13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3
InChIKeyJAMIAJFUVFXUKA-UHFFFAOYSA-N
MW375.29 g/mol
LogP2.08
Rot. Bonds3

About 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one

1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (PubChem CID 61060326) has the molecular formula C14H19BrN2O3S and a molecular weight of 375.29 g/mol. Its IUPAC name is 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.

Molecular Properties

Compound Name1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
PubChem CID61060326
Molecular FormulaC14H19BrN2O3S
Molecular Weight375.29 g/mol
Exact Mass374.03
IUPAC Name1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
SMILESCCC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1
InChIInChI=1S/C14H19BrN2O3S/c1-2-14(18)16-8-3-9-17(11-10-16)21(19,20)13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3
InChIKeyJAMIAJFUVFXUKA-UHFFFAOYSA-N
XLogP2.08
TPSA57.69 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500375.29
LogP ≤ 52.08
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-[4-(4-propan-2-yloxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796548
5-[(4-propanoyl-1,4-diazepan-1-yl)sulfonyl]-1H-pyridin-2-one
CID 61042486
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-ethoxyethanone
CID 9496252
1-[4-(3,4-dimethoxyphenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796516
2-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-1-piperidin-1-ylethanone
CID 24525788
1-[4-(3-chlorophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one
CID 110796550
1-[4-(4-ethoxyphenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 78780224
4-(4-propanoylpiperazin-1-yl)sulfonylbenzonitrile
CID 27329910
1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]-2-(2-methoxyethoxy)ethanone
CID 108570041
1-[7-methylidene-5,9-bis-(4-methylphenyl)sulfonyl-1,5,9-triazacyclododec-1-yl]propan-1-one
CID 11663956
4-amino-1-[4-(4-bromophenyl)sulfonylpiperazin-1-yl]butan-1-one;hydrochloride
CID 119265503
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246

Frequently Asked Questions

What is the IUPAC name of 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The IUPAC name of 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one (CID 61060326) is 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one.
What is the SMILES notation for 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The canonical SMILES for 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is CCC(=O)N1CCCN(S(=O)(=O)c2ccc(Br)cc2)CC1.
What is the InChIKey of 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
The InChIKey is JAMIAJFUVFXUKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19BrN2O3S/c1-2-14(18)16-8-3-9-17(11-10-16)21(19,20)13-6-4-12(15)5-7-13/h4-7H,2-3,8-11H2,1H3.
What are the key properties of 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one?
1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one has a molecular weight of 375.29 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(4-bromophenyl)sulfonyl-1,4-diazepan-1-yl]propan-1-one is sourced from PubChem (CID 61060326), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).