ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide

C25H36N2O3S — CID 142218876

IUPACethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide
SMILESCC.Cc1ccc(S(=O)(=O)NC(C(=O)NC2CCCCc3ccccc32)C(C)C)cc1
InChIInChI=1S/C23H30N2O3S.C2H6/c1-16(2)22(25-29(27,28)19-14-12-17(3)13-15-19)23(26)24-21-11-7-5-9-18-8-4-6-10-20(18)21;1-2/h4,6,8,10,12-16,21-22,25H,5,7,9,11H2,1-3H3,(H,24,26);1-2H3
InChIKeyJDESZFKQHIPZQD-UHFFFAOYSA-N
MW444.64 g/mol
LogP4.91
Rot. Bonds6

About ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide

ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide (PubChem CID 142218876) has the molecular formula C25H36N2O3S and a molecular weight of 444.64 g/mol. Its IUPAC name is ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide.

Molecular Properties

Compound Nameethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide
PubChem CID142218876
Molecular FormulaC25H36N2O3S
Molecular Weight444.64 g/mol
Exact Mass444.24
IUPAC Nameethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide
SMILESCC.Cc1ccc(S(=O)(=O)NC(C(=O)NC2CCCCc3ccccc32)C(C)C)cc1
InChIInChI=1S/C23H30N2O3S.C2H6/c1-16(2)22(25-29(27,28)19-14-12-17(3)13-15-19)23(26)24-21-11-7-5-9-18-8-4-6-10-20(18)21;1-2/h4,6,8,10,12-16,21-22,25H,5,7,9,11H2,1-3H3,(H,24,26);1-2H3
InChIKeyJDESZFKQHIPZQD-UHFFFAOYSA-N
XLogP4.91
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500444.64
LogP ≤ 54.91
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
CID 94809577
4-[[(2R)-butan-2-yl]sulfamoyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 9216707
2-[4-(propan-2-ylsulfamoyl)phenoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43873176
3-(4-methylphenyl)sulfonyl-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2467560
3-[4-[[(1R)-1-phenylethyl]sulfamoyl]phenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 28556831
3-[4-[[(1S)-1-phenylethyl]sulfamoyl]phenyl]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 28556838
(2S)-2-[2-methyl-4-(4-methylphenyl)phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2447877
(2R)-2-[2-methyl-4-(4-methylphenyl)phenoxy]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2447879
2-[2-methyl-4-(propan-2-ylsulfamoyl)phenoxy]-N-(1,2,3,4-tetrahydronaphthalen-1-yl)acetamide
CID 43873545
(2R)-2-[(4-sulfamoylphenyl)methylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2449061
4-propan-2-ylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 51955051
2-(N-(4-methylphenyl)sulfonyl-4-propan-2-ylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 30213437

Frequently Asked Questions

What is the IUPAC name of ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide?
The IUPAC name of ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide (CID 142218876) is ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide.
What is the SMILES notation for ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide?
The canonical SMILES for ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide is CC.Cc1ccc(S(=O)(=O)NC(C(=O)NC2CCCCc3ccccc32)C(C)C)cc1.
What is the InChIKey of ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide?
The InChIKey is JDESZFKQHIPZQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S.C2H6/c1-16(2)22(25-29(27,28)19-14-12-17(3)13-15-19)23(26)24-21-11-7-5-9-18-8-4-6-10-20(18)21;1-2/h4,6,8,10,12-16,21-22,25H,5,7,9,11H2,1-3H3,(H,24,26);1-2H3.
What are the key properties of ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide?
ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide has a molecular weight of 444.64 g/mol, XLogP of 4.91, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide is sourced from PubChem (CID 142218876), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).