(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide

C25H34N2O4S — CID 26075032

IUPAC(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H34N2O4S/c1-19(31-22-13-9-20(10-14-22)25(2,3)4)24(28)26-21-11-15-23(16-12-21)32(29,30)27-17-7-5-6-8-18-27/h9-16,19H,5-8,17-18H2,1-4H3,(H,26,28)/t19-/m0/s1
InChIKeyQMJBATBBKQYPGK-IBGZPJMESA-N
MW458.62 g/mol
LogP4.95
Rot. Bonds6

About (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide

(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide (PubChem CID 26075032) has the molecular formula C25H34N2O4S and a molecular weight of 458.62 g/mol. Its IUPAC name is (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide.

Molecular Properties

Compound Name(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
PubChem CID26075032
Molecular FormulaC25H34N2O4S
Molecular Weight458.62 g/mol
Exact Mass458.22
IUPAC Name(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
SMILESC[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C25H34N2O4S/c1-19(31-22-13-9-20(10-14-22)25(2,3)4)24(28)26-21-11-15-23(16-12-21)32(29,30)27-17-7-5-6-8-18-27/h9-16,19H,5-8,17-18H2,1-4H3,(H,26,28)/t19-/m0/s1
InChIKeyQMJBATBBKQYPGK-IBGZPJMESA-N
XLogP4.95
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.62
LogP ≤ 54.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide
CID 17046270
2-(4-chlorophenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 4943957
2-phenoxy-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 2948246
(2R)-2-(4-cyanophenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 7503277
[1-(4-tert-butylanilino)-1-oxopropan-2-yl] 4-pyrrolidin-1-ylsulfonylbenzoate
CID 16527418
2-(3,5-dimethylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 17106280
(2S)-2-(3,5-dimethoxyphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 41156755
2-(4-tert-butylphenoxy)-N-[2-(4-pyrrolidin-1-ylsulfonylphenoxy)ethyl]propanamide
CID 133240630
(2S)-2-(3-methylphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)propanamide
CID 7760214
(2R)-2-(2,6-dimethylphenoxy)-N-(4-pyrrolidin-1-ylsulfonylphenyl)propanamide
CID 9297404
2-(4-methylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)propanamide
CID 2983188
1-(4-tert-butylphenyl)-3-(4-piperidin-1-ylsulfonylphenyl)thiourea
CID 2732072

Frequently Asked Questions

What is the IUPAC name of (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide?
The IUPAC name of (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide (CID 26075032) is (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide.
What is the SMILES notation for (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide?
The canonical SMILES for (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide is C[C@H](Oc1ccc(C(C)(C)C)cc1)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide?
The InChIKey is QMJBATBBKQYPGK-IBGZPJMESA-N. The full InChI is InChI=1S/C25H34N2O4S/c1-19(31-22-13-9-20(10-14-22)25(2,3)4)24(28)26-21-11-15-23(16-12-21)32(29,30)27-17-7-5-6-8-18-27/h9-16,19H,5-8,17-18H2,1-4H3,(H,26,28)/t19-/m0/s1.
What are the key properties of (2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide?
(2S)-N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(4-tert-butylphenoxy)propanamide has a molecular weight of 458.62 g/mol, XLogP of 4.95, 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-(4-tert-butylphenoxy)propanamide is sourced from PubChem (CID 26075032), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).