1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one

C16H23N3O5S — CID 110797282

IUPAC1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O5S/c1-2-3-8-16(20)17-9-5-10-18(12-11-17)25(23,24)15-7-4-6-14(13-15)19(21)22/h4,6-7,13H,2-3,5,8-12H2,1H3
InChIKeyXAHDJQVWDMDERN-UHFFFAOYSA-N
MW369.44 g/mol
LogP2.01
Rot. Bonds6

About 1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one

1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one (PubChem CID 110797282) has the molecular formula C16H23N3O5S and a molecular weight of 369.44 g/mol. Its IUPAC name is 1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one.

Molecular Properties

Compound Name1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
PubChem CID110797282
Molecular FormulaC16H23N3O5S
Molecular Weight369.44 g/mol
Exact Mass369.14
IUPAC Name1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
SMILESCCCCC(=O)N1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1
InChIInChI=1S/C16H23N3O5S/c1-2-3-8-16(20)17-9-5-10-18(12-11-17)25(23,24)15-7-4-6-14(13-15)19(21)22/h4,6-7,13H,2-3,5,8-12H2,1H3
InChIKeyXAHDJQVWDMDERN-UHFFFAOYSA-N
XLogP2.01
TPSA100.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.44
LogP ≤ 52.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

1-[4-(3-methylphenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797265
2-chloro-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 25323226
1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-4-phenylsulfanylbutan-1-one
CID 26868119
2-butylsulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 55921436
3-(4-fluorophenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 30709315
1-[4-(4-fluorophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one
CID 110797246
1-[4-(3-fluorophenyl)sulfonylpiperazin-1-yl]pentan-1-one
CID 78781800
2-(4-ethoxyphenyl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]ethanone
CID 26868197
N,N-dimethyl-4-(3-nitrophenyl)sulfonylpiperazine-1-carboxamide
CID 2945969
3-(3,4-dimethylphenyl)sulfanyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]propan-1-one
CID 43024907
4-(1H-indol-3-yl)-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]butan-1-one
CID 26868103
3-methyl-1-[4-(3-nitrophenyl)sulfonylpiperazin-1-yl]-3-phenylbutan-1-one
CID 60596051

Frequently Asked Questions

What is the IUPAC name of 1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The IUPAC name of 1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one (CID 110797282) is 1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one.
What is the SMILES notation for 1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The canonical SMILES for 1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one is CCCCC(=O)N1CCCN(S(=O)(=O)c2cccc([N+](=O)[O-])c2)CC1.
What is the InChIKey of 1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
The InChIKey is XAHDJQVWDMDERN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H23N3O5S/c1-2-3-8-16(20)17-9-5-10-18(12-11-17)25(23,24)15-7-4-6-14(13-15)19(21)22/h4,6-7,13H,2-3,5,8-12H2,1H3.
What are the key properties of 1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one?
1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one has a molecular weight of 369.44 g/mol, XLogP of 2.01, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(3-nitrophenyl)sulfonyl-1,4-diazepan-1-yl]pentan-1-one is sourced from PubChem (CID 110797282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).