4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide

C28H32N2O3S — CID 142182448

IUPAC4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESCC[C@H](NC(=O)C1=C(NS(=O)(=O)c2ccc3ccccc3c2)CC(C)C=C1)C1(C)C=CC=CC1
InChIInChI=1S/C28H32N2O3S/c1-4-26(28(3)16-8-5-9-17-28)29-27(31)24-15-12-20(2)18-25(24)30-34(32,33)23-14-13-21-10-6-7-11-22(21)19-23/h5-16,19-20,26,30H,4,17-18H2,1-3H3,(H,29,31)/t20?,26-,28?/m0/s1
InChIKeyCASXZOHVTNCGNN-DAHSEUATSA-N
MW476.64 g/mol
LogP5.39
Rot. Bonds7

About 4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide

4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide (PubChem CID 142182448) has the molecular formula C28H32N2O3S and a molecular weight of 476.64 g/mol. Its IUPAC name is 4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide.

Molecular Properties

Compound Name4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
PubChem CID142182448
Molecular FormulaC28H32N2O3S
Molecular Weight476.64 g/mol
Exact Mass476.21
IUPAC Name4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide
SMILESCC[C@H](NC(=O)C1=C(NS(=O)(=O)c2ccc3ccccc3c2)CC(C)C=C1)C1(C)C=CC=CC1
InChIInChI=1S/C28H32N2O3S/c1-4-26(28(3)16-8-5-9-17-28)29-27(31)24-15-12-20(2)18-25(24)30-34(32,33)23-14-13-21-10-6-7-11-22(21)19-23/h5-16,19-20,26,30H,4,17-18H2,1-3H3,(H,29,31)/t20?,26-,28?/m0/s1
InChIKeyCASXZOHVTNCGNN-DAHSEUATSA-N
XLogP5.39
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500476.64
LogP ≤ 55.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Analyze 4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide with MolForge

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Related Compounds

N-[(2R)-butan-2-yl]-2-(naphthalen-2-ylsulfonylamino)benzamide
CID 1289488
(3R)-3-[[(1S)-1-methylcyclohexa-2,4-dien-1-yl]methylamino]-3-naphthalen-2-ylpropanoic acid
CID 139640706
(2R)-2-(naphthalen-2-ylsulfonylamino)butanoate
CID 6923633
2-(naphthalen-2-ylsulfonylamino)butanoate
CID 4110803
N-[(2S)-1-[[(2R)-butan-2-yl]amino]propan-2-yl]naphthalene-2-sulfonamide
CID 163796605
N-[(1Z)-3-[(E)-2-(dimethylamino)ethenyl]-2-methyl-1-[(1-methylcyclohexa-2,4-dien-1-yl)methylidene]inden-5-yl]naphthalene-2-sulfonamide
CID 143454684
2-(naphthalen-2-ylsulfonylamino)-N-[(1R)-1-phenylethyl]benzamide
CID 2219459
N-(2-hydroxypropyl)naphthalene-2-sulfonamide
CID 43394412
N-(4-propan-2-ylphenyl)naphthalene-2-sulfonamide
CID 3997695
3-methyl-2-(naphthalen-2-ylsulfonylamino)butanamide
CID 25040862
(2R)-3-methyl-2-(naphthalen-2-ylsulfonylamino)-N-(2,2,6,6-tetramethylpiperidin-4-yl)butanamide
CID 25468929
N-[(2R)-5-methylhexan-2-yl]naphthalene-2-sulfonamide
CID 31481331

Frequently Asked Questions

What is the IUPAC name of 4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
The IUPAC name of 4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide (CID 142182448) is 4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide.
What is the SMILES notation for 4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
The canonical SMILES for 4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide is CC[C@H](NC(=O)C1=C(NS(=O)(=O)c2ccc3ccccc3c2)CC(C)C=C1)C1(C)C=CC=CC1.
What is the InChIKey of 4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
The InChIKey is CASXZOHVTNCGNN-DAHSEUATSA-N. The full InChI is InChI=1S/C28H32N2O3S/c1-4-26(28(3)16-8-5-9-17-28)29-27(31)24-15-12-20(2)18-25(24)30-34(32,33)23-14-13-21-10-6-7-11-22(21)19-23/h5-16,19-20,26,30H,4,17-18H2,1-3H3,(H,29,31)/t20?,26-,28?/m0/s1.
What are the key properties of 4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide?
4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide has a molecular weight of 476.64 g/mol, XLogP of 5.39, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-N-[(1S)-1-(1-methylcyclohexa-2,4-dien-1-yl)propyl]-2-(naphthalen-2-ylsulfonylamino)cyclohexa-1,5-diene-1-carboxamide is sourced from PubChem (CID 142182448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).