2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide

C22H29ClN2O4S — CID 133165258

IUPAC2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccccc1C(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O4S/c1-5-20(25(30(4,27)28)18-10-8-9-17(23)15-18)22(26)24-13-14-29-21-12-7-6-11-19(21)16(2)3/h6-12,15-16,20H,5,13-14H2,1-4H3,(H,24,26)
InChIKeyUGWAASBGDNMIFD-UHFFFAOYSA-N
MW453.00 g/mol
LogP4.20
Rot. Bonds10

About 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide

2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide (PubChem CID 133165258) has the molecular formula C22H29ClN2O4S and a molecular weight of 453.00 g/mol. Its IUPAC name is 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide.

Molecular Properties

Compound Name2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
PubChem CID133165258
Molecular FormulaC22H29ClN2O4S
Molecular Weight453.00 g/mol
Exact Mass452.15
IUPAC Name2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
SMILESCCC(C(=O)NCCOc1ccccc1C(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O
InChIInChI=1S/C22H29ClN2O4S/c1-5-20(25(30(4,27)28)18-10-8-9-17(23)15-18)22(26)24-13-14-29-21-12-7-6-11-19(21)16(2)3/h6-12,15-16,20H,5,13-14H2,1-4H3,(H,24,26)
InChIKeyUGWAASBGDNMIFD-UHFFFAOYSA-N
XLogP4.20
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.00
LogP ≤ 54.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

(2R)-2-(3-chloro-N-methylsulfonylanilino)-N-[(2-ethoxyphenyl)methyl]butanamide
CID 94018605
2-(2,5-dimethyl-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide
CID 133165331
2-(3-chloro-N-methylsulfonylanilino)-N-(2-phenylmethoxyethyl)butanamide
CID 133229441
2-(3-chloro-N-methylsulfonylanilino)-N-(2-naphthalen-1-yloxyethyl)propanamide
CID 133220477
2-(3-chloro-N-methylsulfonylanilino)-N-(3-ethoxyphenyl)butanamide
CID 53282903
2-(3-chloro-N-methylsulfonylanilino)-N-(naphthalen-1-ylmethyl)butanamide
CID 133218972
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(4-fluorophenyl)methyl]butanamide
CID 28574038
2-(3-chloro-N-methylsulfonylanilino)-N-[(2-fluorophenyl)methyl]butanamide
CID 53282868
2-(3,4-dichloro-N-methylsulfonylanilino)-N-[2-(2,3-dimethylphenoxy)ethyl]butanamide
CID 133165997
2-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165316
2-(3-chlorophenoxy)-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165269
2-(4-methyl-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]propanamide
CID 133165223

Frequently Asked Questions

What is the IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide?
The IUPAC name of 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide (CID 133165258) is 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide.
What is the SMILES notation for 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide?
The canonical SMILES for 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide is CCC(C(=O)NCCOc1ccccc1C(C)C)N(c1cccc(Cl)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide?
The InChIKey is UGWAASBGDNMIFD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29ClN2O4S/c1-5-20(25(30(4,27)28)18-10-8-9-17(23)15-18)22(26)24-13-14-29-21-12-7-6-11-19(21)16(2)3/h6-12,15-16,20H,5,13-14H2,1-4H3,(H,24,26).
What are the key properties of 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide?
2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide has a molecular weight of 453.00 g/mol, XLogP of 4.20, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-chloro-N-methylsulfonylanilino)-N-[2-(2-propan-2-ylphenoxy)ethyl]butanamide is sourced from PubChem (CID 133165258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).