3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide

C16H16ClN3O5S — CID 38893102

IUPAC3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(CCC(N)=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O5S/c1-11-14(17)9-13(10-15(11)20(22)23)26(24,25)19(8-7-16(18)21)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H2,18,21)
InChIKeyPXPISQSCLZCXMK-UHFFFAOYSA-N
MW397.84 g/mol
LogP2.63
Rot. Bonds7

About 3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide

3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide (PubChem CID 38893102) has the molecular formula C16H16ClN3O5S and a molecular weight of 397.84 g/mol. Its IUPAC name is 3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide.

Molecular Properties

Compound Name3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide
PubChem CID38893102
Molecular FormulaC16H16ClN3O5S
Molecular Weight397.84 g/mol
Exact Mass397.05
IUPAC Name3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide
SMILESCc1c(Cl)cc(S(=O)(=O)N(CCC(N)=O)c2ccccc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H16ClN3O5S/c1-11-14(17)9-13(10-15(11)20(22)23)26(24,25)19(8-7-16(18)21)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H2,18,21)
InChIKeyPXPISQSCLZCXMK-UHFFFAOYSA-N
XLogP2.63
TPSA123.61 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500397.84
LogP ≤ 52.63
H-Bond Donors ≤ 51
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

3-chloro-N,4-dimethyl-5-nitro-N-phenylbenzenesulfonamide
CID 8512046
3-(N-(4-chloro-3-nitrophenyl)sulfonyl-4-fluoroanilino)propanamide
CID 86886982
3-(N-(3,5-difluorophenyl)sulfonylanilino)propanamide
CID 38893186
4-chloro-N-ethyl-3-nitro-N-phenylbenzenesulfonamide
CID 5019418
3-chloro-N,N,4-trimethyl-5-nitrobenzenesulfonamide
CID 8777803
3-(N-(4-tert-butylphenyl)sulfonylanilino)propanamide
CID 38893159
3-chloro-N,N-diethyl-4-methyl-5-nitrobenzenesulfonamide
CID 8777755
3-chloro-N,4-dimethyl-N-[(2-methylphenyl)methyl]-5-nitrobenzenesulfonamide
CID 8796570
2-[(3-chloro-4-methyl-5-nitrophenyl)sulfonylamino]-2-phenylacetamide
CID 55508645
N-benzyl-3-chloro-4-methyl-5-nitrobenzenesulfonamide
CID 8777725
4-(N-(3,4-dichlorophenyl)sulfonylanilino)butanoic acid
CID 50889582
3-(N-(2-bromo-4-methylphenyl)sulfonylanilino)propanamide
CID 38893058

Frequently Asked Questions

What is the IUPAC name of 3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide?
The IUPAC name of 3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide (CID 38893102) is 3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide.
What is the SMILES notation for 3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide?
The canonical SMILES for 3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide is Cc1c(Cl)cc(S(=O)(=O)N(CCC(N)=O)c2ccccc2)cc1[N+](=O)[O-].
What is the InChIKey of 3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide?
The InChIKey is PXPISQSCLZCXMK-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16ClN3O5S/c1-11-14(17)9-13(10-15(11)20(22)23)26(24,25)19(8-7-16(18)21)12-5-3-2-4-6-12/h2-6,9-10H,7-8H2,1H3,(H2,18,21).
What are the key properties of 3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide?
3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide has a molecular weight of 397.84 g/mol, XLogP of 2.63, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(N-(3-chloro-4-methyl-5-nitrophenyl)sulfonylanilino)propanamide is sourced from PubChem (CID 38893102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).