N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide

C17H19ClN4O5S — CID 4317028

IUPACN-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCCNc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19ClN4O5S/c1-12(23)21-13-6-8-14(9-7-13)28(26,27)20-11-3-10-19-17-15(18)4-2-5-16(17)22(24)25/h2,4-9,19-20H,3,10-11H2,1H3,(H,21,23)
InChIKeyZODISLNLLPTPSS-UHFFFAOYSA-N
MW426.88 g/mol
LogP2.99
Rot. Bonds9

About N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide

N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide (PubChem CID 4317028) has the molecular formula C17H19ClN4O5S and a molecular weight of 426.88 g/mol. Its IUPAC name is N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide.

Molecular Properties

Compound NameN-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide
PubChem CID4317028
Molecular FormulaC17H19ClN4O5S
Molecular Weight426.88 g/mol
Exact Mass426.08
IUPAC NameN-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide
SMILESCC(=O)Nc1ccc(S(=O)(=O)NCCCNc2c(Cl)cccc2[N+](=O)[O-])cc1
InChIInChI=1S/C17H19ClN4O5S/c1-12(23)21-13-6-8-14(9-7-13)28(26,27)20-11-3-10-19-17-15(18)4-2-5-16(17)22(24)25/h2,4-9,19-20H,3,10-11H2,1H3,(H,21,23)
InChIKeyZODISLNLLPTPSS-UHFFFAOYSA-N
XLogP2.99
TPSA130.44 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.88
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

N-[4-[2-(2-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2952108
N-[2-(2-chloro-6-nitroanilino)ethyl]methanesulfonamide
CID 62085852
N-[4-[3-(methylamino)propylsulfamoyl]phenyl]acetamide
CID 43602837
N-[4-[2-(2-chloro-4-nitroanilino)ethylsulfamoyl]phenyl]acetamide
CID 2919957
5-(2-chloro-6-nitroanilino)pentan-1-ol
CID 107318138
2-chloro-6-nitro-N-octylaniline
CID 115569026
6-(2-chloro-6-nitroanilino)hexanoic acid
CID 17174843
N-[4-(hex-5-ynylsulfamoyl)phenyl]acetamide
CID 103756998
2-chloro-N-(3-methoxypropyl)-6-nitroaniline
CID 62084770
N-(2-chloro-6-nitrophenyl)-N',N'-dimethylpropane-1,3-diamine
CID 62084069
N-[4-(butylsulfamoyl)phenyl]-2-(2-nitrophenyl)acetamide
CID 2187430
N-[3-(2-chloro-6-nitroanilino)propyl]-4-methylbenzamide
CID 3138172

Frequently Asked Questions

What is the IUPAC name of N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide?
The IUPAC name of N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide (CID 4317028) is N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide.
What is the SMILES notation for N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide?
The canonical SMILES for N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide is CC(=O)Nc1ccc(S(=O)(=O)NCCCNc2c(Cl)cccc2[N+](=O)[O-])cc1.
What is the InChIKey of N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide?
The InChIKey is ZODISLNLLPTPSS-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19ClN4O5S/c1-12(23)21-13-6-8-14(9-7-13)28(26,27)20-11-3-10-19-17-15(18)4-2-5-16(17)22(24)25/h2,4-9,19-20H,3,10-11H2,1H3,(H,21,23).
What are the key properties of N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide?
N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide has a molecular weight of 426.88 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[3-(2-chloro-6-nitroanilino)propylsulfamoyl]phenyl]acetamide is sourced from PubChem (CID 4317028), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).