4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide

C15H20ClN3O5S — CID 94008380

IUPAC4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide
SMILESO=C1CCCCCN1CCCNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN3O5S/c16-12-6-7-14(13(11-12)19(21)22)25(23,24)17-8-4-10-18-9-3-1-2-5-15(18)20/h6-7,11,17H,1-5,8-10H2
InChIKeyUVOVHPAVKDPUAD-UHFFFAOYSA-N
MW389.86 g/mol
LogP2.32
Rot. Bonds7

About 4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide

4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide (PubChem CID 94008380) has the molecular formula C15H20ClN3O5S and a molecular weight of 389.86 g/mol. Its IUPAC name is 4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide.

Molecular Properties

Compound Name4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide
PubChem CID94008380
Molecular FormulaC15H20ClN3O5S
Molecular Weight389.86 g/mol
Exact Mass389.08
IUPAC Name4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide
SMILESO=C1CCCCCN1CCCNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C15H20ClN3O5S/c16-12-6-7-14(13(11-12)19(21)22)25(23,24)17-8-4-10-18-9-3-1-2-5-15(18)20/h6-7,11,17H,1-5,8-10H2
InChIKeyUVOVHPAVKDPUAD-UHFFFAOYSA-N
XLogP2.32
TPSA109.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500389.86
LogP ≤ 52.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-nitro-N-(2-piperidin-1-ylethyl)benzenesulfonamide
CID 4227983
2,4-dichloro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 3729717
4-chloro-2-nitro-N-(3-piperazin-1-ylpropyl)benzenesulfonamide
CID 119994560
N-(3-aminopropyl)-4-chloro-2-nitrobenzenesulfonamide
CID 28542730
4-chloro-2-nitro-N-[2-(propan-2-ylamino)ethyl]benzenesulfonamide
CID 62665331
1-(4-chloro-2-nitrophenyl)sulfonylpiperidine
CID 47157093
2-methyl-6-nitro-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 51080623
2-bromo-4-methyl-N-[3-(2-oxopyrrolidin-1-yl)propyl]benzenesulfonamide
CID 60732446
1-[3-(3-methyl-4-nitroanilino)propyl]pyrrolidin-2-one
CID 58598917
3-nitro-4-[3-(2-oxopyrrolidin-1-yl)propylamino]benzenesulfonamide
CID 4841098
4-chloro-2-nitro-6-[3-(2-oxoazepan-1-yl)propyliminomethyl]phenolate
CID 7610126
1-[3-[(5-methylsulfonyl-3-nitrothiophen-2-yl)amino]propyl]pyrrolidin-2-one
CID 133423929

Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide?
The IUPAC name of 4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide (CID 94008380) is 4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide.
What is the SMILES notation for 4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide?
The canonical SMILES for 4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide is O=C1CCCCCN1CCCNS(=O)(=O)c1ccc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide?
The InChIKey is UVOVHPAVKDPUAD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H20ClN3O5S/c16-12-6-7-14(13(11-12)19(21)22)25(23,24)17-8-4-10-18-9-3-1-2-5-15(18)20/h6-7,11,17H,1-5,8-10H2.
What are the key properties of 4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide?
4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide has a molecular weight of 389.86 g/mol, XLogP of 2.32, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-nitro-N-[3-(2-oxoazepan-1-yl)propyl]benzenesulfonamide is sourced from PubChem (CID 94008380), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).