(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide

C25H32N2O4S — CID 100517901

IUPAC(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
SMILESC[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H32N2O4S/c1-19(31-24-12-8-10-20-9-4-5-11-23(20)24)25(28)26-21-13-15-22(16-14-21)32(29,30)27-17-6-2-3-7-18-27/h8,10,12-16,19H,2-7,9,11,17-18H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyRDAIFYIBEQLXML-IBGZPJMESA-N
MW456.61 g/mol
LogP4.54
Rot. Bonds6

About (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide

(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide (PubChem CID 100517901) has the molecular formula C25H32N2O4S and a molecular weight of 456.61 g/mol. Its IUPAC name is (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
PubChem CID100517901
Molecular FormulaC25H32N2O4S
Molecular Weight456.61 g/mol
Exact Mass456.21
IUPAC Name(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
SMILESC[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H32N2O4S/c1-19(31-24-12-8-10-20-9-4-5-11-23(20)24)25(28)26-21-13-15-22(16-14-21)32(29,30)27-17-6-2-3-7-18-27/h8,10,12-16,19H,2-7,9,11,17-18H2,1H3,(H,26,28)/t19-/m0/s1
InChIKeyRDAIFYIBEQLXML-IBGZPJMESA-N
XLogP4.54
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500456.61
LogP ≤ 54.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Analyze (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide with MolForge

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Related Compounds

N-(4-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133251824
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246
methyl 4-[2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanoylamino]benzoate
CID 133163126
(2R)-N-[4-(4-methylpiperazin-1-yl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 100711289
(2R)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2,3,5-trimethylphenoxy)propanamide
CID 30387596
N-(2-methoxy-5-morpholin-4-ylsulfonylphenyl)-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide
CID 133202561
(2S)-2-(3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 7760214
(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 42426694
2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)sulfonylphenyl]propanamide
CID 4932050
2-(2,5-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 4944790
2-(2,4-difluorophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 17070647

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
The IUPAC name of (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide (CID 100517901) is (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide.
What is the SMILES notation for (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
The canonical SMILES for (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide is C[C@H](Oc1cccc2c1CCCC2)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
The InChIKey is RDAIFYIBEQLXML-IBGZPJMESA-N. The full InChI is InChI=1S/C25H32N2O4S/c1-19(31-24-12-8-10-20-9-4-5-11-23(20)24)25(28)26-21-13-15-22(16-14-21)32(29,30)27-17-6-2-3-7-18-27/h8,10,12-16,19H,2-7,9,11,17-18H2,1H3,(H,26,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide?
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide has a molecular weight of 456.61 g/mol, XLogP of 4.54, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(5,6,7,8-tetrahydronaphthalen-1-yloxy)propanamide is sourced from PubChem (CID 100517901), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).