2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide

C22H27N3O4S — CID 25205814

IUPAC2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cn2cc(C)c3ccccc32)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O4S/c1-14(2)19(13-24-12-17(5)18-8-6-7-9-20(18)24)23-30(28,29)22-16(4)10-15(3)11-21(22)25(26)27/h6-12,14,19,23H,13H2,1-5H3
InChIKeyHGSGILVMNWKLHQ-UHFFFAOYSA-N
MW429.54 g/mol
LogP4.48
Rot. Bonds7

About 2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide

2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide (PubChem CID 25205814) has the molecular formula C22H27N3O4S and a molecular weight of 429.54 g/mol. Its IUPAC name is 2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide.

Molecular Properties

Compound Name2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide
PubChem CID25205814
Molecular FormulaC22H27N3O4S
Molecular Weight429.54 g/mol
Exact Mass429.17
IUPAC Name2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide
SMILESCc1cc(C)c(S(=O)(=O)NC(Cn2cc(C)c3ccccc32)C(C)C)c([N+](=O)[O-])c1
InChIInChI=1S/C22H27N3O4S/c1-14(2)19(13-24-12-17(5)18-8-6-7-9-20(18)24)23-30(28,29)22-16(4)10-15(3)11-21(22)25(26)27/h6-12,14,19,23H,13H2,1-5H3
InChIKeyHGSGILVMNWKLHQ-UHFFFAOYSA-N
XLogP4.48
TPSA94.24 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.54
LogP ≤ 54.48
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

2,4-dimethyl-N-[(2S)-1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide
CID 25205965
2,4-dimethyl-N-[1-(3-methylindol-1-yl)propan-2-yl]-6-nitrobenzenesulfonamide
CID 74428550
2-amino-N-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide
CID 25206595
N-(1-hydroxy-3-methylbutan-2-yl)-2-methyl-6-nitrobenzenesulfonamide
CID 79256063
methyl 1-[3,3,3-trifluoro-2-[(2,4,6-trimethylphenyl)sulfonylamino]propyl]indole-3-carboxylate
CID 57473954
2-[(2S)-1-(3-cyanoindol-1-yl)propan-2-yl]-4,6-dimethylbenzenesulfonamide
CID 140558326
(2S)-3-methyl-1-(3-methylindol-1-yl)butan-2-amine
CID 59622325
2-[(2S)-1-(3-cyanoindol-1-yl)-3-methylbutan-2-yl]-4,6-dimethylbenzenesulfonamide
CID 140558367
2-methyl-N-[(2S)-3-methylbutan-2-yl]-6-nitrobenzenesulfonamide
CID 51946487
1-(4-fluoro-3-nitrophenyl)sulfonyl-3-methylindole
CID 71493856
2,4,6-trimethyl-N-(1-phenylethyl)benzenesulfonamide
CID 3700148
2,4,6-trimethyl-N-[2-[(4-methyl-3-nitrophenyl)sulfonylamino]ethyl]benzenesulfonamide
CID 17052312

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide?
The IUPAC name of 2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide (CID 25205814) is 2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide.
What is the SMILES notation for 2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide?
The canonical SMILES for 2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide is Cc1cc(C)c(S(=O)(=O)NC(Cn2cc(C)c3ccccc32)C(C)C)c([N+](=O)[O-])c1.
What is the InChIKey of 2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide?
The InChIKey is HGSGILVMNWKLHQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O4S/c1-14(2)19(13-24-12-17(5)18-8-6-7-9-20(18)24)23-30(28,29)22-16(4)10-15(3)11-21(22)25(26)27/h6-12,14,19,23H,13H2,1-5H3.
What are the key properties of 2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide?
2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide has a molecular weight of 429.54 g/mol, XLogP of 4.48, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-N-[3-methyl-1-(3-methylindol-1-yl)butan-2-yl]-6-nitrobenzenesulfonamide is sourced from PubChem (CID 25205814), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).