N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide

C22H27ClN2O4S — CID 43885116

IUPACN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide
SMILESCCC(Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-2-20(29-21-10-6-5-9-19(21)23)22(26)24-17-11-13-18(14-12-17)30(27,28)25-15-7-3-4-8-16-25/h5-6,9-14,20H,2-4,7-8,15-16H2,1H3,(H,24,26)
InChIKeyYBQJTEDQVPSUCL-UHFFFAOYSA-N
MW450.99 g/mol
LogP4.70
Rot. Bonds7

About N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide

N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide (PubChem CID 43885116) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide.

Molecular Properties

Compound NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide
PubChem CID43885116
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC NameN-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide
SMILESCCC(Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-2-20(29-21-10-6-5-9-19(21)23)22(26)24-17-11-13-18(14-12-17)30(27,28)25-15-7-3-4-8-16-25/h5-6,9-14,20H,2-4,7-8,15-16H2,1H3,(H,24,26)
InChIKeyYBQJTEDQVPSUCL-UHFFFAOYSA-N
XLogP4.70
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 54.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2R)-2-(2-chlorophenoxy)-N-(4-methoxy-3-piperidin-1-ylsulfonylphenyl)butanamide
CID 92685233
(2S)-2-(2-chlorophenoxy)-N-[4-[(2-chlorophenyl)sulfamoyl]phenyl]butanamide
CID 92678428
(2R)-2-(4-methoxyphenoxy)-N-(4-piperidin-1-ylsulfonylphenyl)butanamide
CID 26075409
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(3-methylphenoxy)butanamide
CID 4928488
2-(2-methylphenoxy)-N-(4-morpholin-4-ylsulfonylphenyl)butanamide
CID 43876383
(2R)-2-(2-chlorophenoxy)-N-(4-propan-2-ylphenyl)butanamide
CID 94027219
(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
(2S)-2-(2-chlorophenoxy)-N-[4-(4-methylpiperazin-1-yl)phenyl]butanamide
CID 99131495
(2S)-2-(2-chlorophenoxy)-N-[4-(2-oxopyrrolidin-1-yl)phenyl]butanamide
CID 99950957
(2S)-2-(2-chlorophenoxy)-N-[4-[[3-(trifluoromethyl)phenyl]sulfamoyl]phenyl]butanamide
CID 28635319
(2S)-2-(2-chlorophenoxy)-N-[4-[(2-methoxy-5-methylphenyl)sulfamoyl]phenyl]butanamide
CID 28631697

Frequently Asked Questions

What is the IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide?
The IUPAC name of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide (CID 43885116) is N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide.
What is the SMILES notation for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide?
The canonical SMILES for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide is CCC(Oc1ccccc1Cl)C(=O)Nc1ccc(S(=O)(=O)N2CCCCCC2)cc1.
What is the InChIKey of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide?
The InChIKey is YBQJTEDQVPSUCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-2-20(29-21-10-6-5-9-19(21)23)22(26)24-17-11-13-18(14-12-17)30(27,28)25-15-7-3-4-8-16-25/h5-6,9-14,20H,2-4,7-8,15-16H2,1H3,(H,24,26).
What are the key properties of N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide?
N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide has a molecular weight of 450.99 g/mol, XLogP of 4.70, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-(azepan-1-ylsulfonyl)phenyl]-2-(2-chlorophenoxy)butanamide is sourced from PubChem (CID 43885116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).