(2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide

C17H25NO3S — CID 94809577

IUPAC(2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
SMILESCC(C)S(=O)(=O)[C@@H](C)C(=O)N[C@H]1CCCCc2ccccc21
InChIInChI=1S/C17H25NO3S/c1-12(2)22(20,21)13(3)17(19)18-16-11-7-5-9-14-8-4-6-10-15(14)16/h4,6,8,10,12-13,16H,5,7,9,11H2,1-3H3,(H,18,19)/t13-,16-/m0/s1
InChIKeyPQKDGGGHAXRKDO-BBRMVZONSA-N
MW323.46 g/mol
LogP2.78
Rot. Bonds4

About (2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide

(2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide (PubChem CID 94809577) has the molecular formula C17H25NO3S and a molecular weight of 323.46 g/mol. Its IUPAC name is (2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide.

Molecular Properties

Compound Name(2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
PubChem CID94809577
Molecular FormulaC17H25NO3S
Molecular Weight323.46 g/mol
Exact Mass323.16
IUPAC Name(2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
SMILESCC(C)S(=O)(=O)[C@@H](C)C(=O)N[C@H]1CCCCc2ccccc21
InChIInChI=1S/C17H25NO3S/c1-12(2)22(20,21)13(3)17(19)18-16-11-7-5-9-14-8-4-6-10-15(14)16/h4,6,8,10,12-13,16H,5,7,9,11H2,1-3H3,(H,18,19)/t13-,16-/m0/s1
InChIKeyPQKDGGGHAXRKDO-BBRMVZONSA-N
XLogP2.78
TPSA63.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.46
LogP ≤ 52.78
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99950852
ethane;3-methyl-2-[(4-methylphenyl)sulfonylamino]-N-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl)butanamide
CID 142218876
2-methyl-3-(methylamino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 79196084
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 92672083
2,2-dimethyl-N-[(5R)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
CID 166867733
(2R)-2-(4-ethyl-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 125044122
N-methyl-2-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propanamide
CID 54950260
(2S)-2-amino-4-methyl-N-(1,2,3,4-tetrahydronaphthalen-1-yl)pentanamide
CID 61155981
(2S)-2-[(3aS,7aS)-1,3-dioxo-3a,4,5,6,7,7a-hexahydroisoindol-2-yl]-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 11917772
4-propan-2-ylsulfonyl-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]benzamide
CID 51955051
2-methyl-1-(6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-ylamino)propan-1-ol
CID 153344227
(2R)-2-[(4-sulfamoylphenyl)methylamino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 2449061

Frequently Asked Questions

What is the IUPAC name of (2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide?
The IUPAC name of (2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide (CID 94809577) is (2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide.
What is the SMILES notation for (2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide?
The canonical SMILES for (2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide is CC(C)S(=O)(=O)[C@@H](C)C(=O)N[C@H]1CCCCc2ccccc21.
What is the InChIKey of (2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide?
The InChIKey is PQKDGGGHAXRKDO-BBRMVZONSA-N. The full InChI is InChI=1S/C17H25NO3S/c1-12(2)22(20,21)13(3)17(19)18-16-11-7-5-9-14-8-4-6-10-15(14)16/h4,6,8,10,12-13,16H,5,7,9,11H2,1-3H3,(H,18,19)/t13-,16-/m0/s1.
What are the key properties of (2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide?
(2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide has a molecular weight of 323.46 g/mol, XLogP of 2.78, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide is sourced from PubChem (CID 94809577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).