N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline

C16H25N3O5S — CID 26472283

IUPACN-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCCCCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O5S/c1-3-5-8-17(4-2)15-7-6-14(13-16(15)19(20)21)25(22,23)18-9-11-24-12-10-18/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyNZUUHKMLCKUVEB-UHFFFAOYSA-N
MW371.46 g/mol
LogP2.24
Rot. Bonds8

About N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline

N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline (PubChem CID 26472283) has the molecular formula C16H25N3O5S and a molecular weight of 371.46 g/mol. Its IUPAC name is N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline.

Molecular Properties

Compound NameN-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
PubChem CID26472283
Molecular FormulaC16H25N3O5S
Molecular Weight371.46 g/mol
Exact Mass371.15
IUPAC NameN-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
SMILESCCCCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H25N3O5S/c1-3-5-8-17(4-2)15-7-6-14(13-16(15)19(20)21)25(22,23)18-9-11-24-12-10-18/h6-7,13H,3-5,8-12H2,1-2H3
InChIKeyNZUUHKMLCKUVEB-UHFFFAOYSA-N
XLogP2.24
TPSA92.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500371.46
LogP ≤ 52.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N-ethyl-4-morpholin-4-ylsulfonyl-2-nitro-N-(thiophen-2-ylmethyl)aniline
CID 40677180
3-(N-methyl-4-morpholin-4-ylsulfonyl-2-nitroanilino)propanoic acid
CID 122059581
4-morpholin-4-ylsulfonyl-2-nitro-N-pentylaniline
CID 40714555
N-methyl-N-[(5-methylfuran-2-yl)methyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 9182363
N-(cyclohexylmethyl)-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 25470819
4-morpholin-4-ylsulfonyl-2-nitrophenolate
CID 7062823
N,N-diethyl-4-(4-morpholin-4-ylsulfonyl-2-nitrophenyl)piperazine-1-sulfonamide
CID 25356952
N-methyl-N-[2-(2-methylphenoxy)ethyl]-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 26448882
4-(3-chloro-4-nitrophenyl)sulfonylmorpholine
CID 2380547
N-[2-(2-fluorophenoxy)ethyl]-N-methyl-4-morpholin-4-ylsulfonyl-2-nitroaniline
CID 24508344
(2R)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329271
(2S)-2-(4-morpholin-4-ylsulfonyl-2-nitroanilino)propan-1-ol
CID 95329270

Frequently Asked Questions

What is the IUPAC name of N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The IUPAC name of N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline (CID 26472283) is N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline.
What is the SMILES notation for N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The canonical SMILES for N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline is CCCCN(CC)c1ccc(S(=O)(=O)N2CCOCC2)cc1[N+](=O)[O-].
What is the InChIKey of N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
The InChIKey is NZUUHKMLCKUVEB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H25N3O5S/c1-3-5-8-17(4-2)15-7-6-14(13-16(15)19(20)21)25(22,23)18-9-11-24-12-10-18/h6-7,13H,3-5,8-12H2,1-2H3.
What are the key properties of N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline?
N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline has a molecular weight of 371.46 g/mol, XLogP of 2.24, 8 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-N-ethyl-4-morpholin-4-ylsulfonyl-2-nitroaniline is sourced from PubChem (CID 26472283), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).