4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide

C21H27ClN2O4S — CID 53285359

IUPAC4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1ccc(CNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-16(2)28-20-12-6-17(7-13-20)15-23-21(25)5-4-14-24(29(3,26)27)19-10-8-18(22)9-11-19/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyILWRCQZKSANRMC-UHFFFAOYSA-N
MW438.98 g/mol
LogP3.99
Rot. Bonds10

About 4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide

4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide (PubChem CID 53285359) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is 4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide.

Molecular Properties

Compound Name4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
PubChem CID53285359
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
SMILESCC(C)Oc1ccc(CNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1
InChIInChI=1S/C21H27ClN2O4S/c1-16(2)28-20-12-6-17(7-13-20)15-23-21(25)5-4-14-24(29(3,26)27)19-10-8-18(22)9-11-19/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyILWRCQZKSANRMC-UHFFFAOYSA-N
XLogP3.99
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

N-[(4-chlorophenyl)methyl]-4-(N-methylsulfonylanilino)butanamide
CID 9173648
4-(4-ethoxy-N-methylsulfonylanilino)-N-[(4-ethoxyphenyl)methyl]butanamide
CID 53286770
4-(4-methoxy-N-methylsulfonylanilino)-N-[(3-propan-2-yloxyphenyl)methyl]butanamide
CID 53286658
N-(cyclohexen-1-ylmethyl)-4-(N-methylsulfonyl-4-propan-2-yloxyanilino)butanamide
CID 100501784
4-[N-methylsulfonyl-3-(trifluoromethyl)anilino]-N-[(4-propan-2-yloxyphenyl)methyl]butanamide
CID 53286743
N-[(4-chlorophenyl)methyl]-4-(3-methyl-N-methylsulfonylanilino)butanamide
CID 53285185
4-(4-chloro-N-methylsulfonylanilino)-N-[(3-methylphenyl)methyl]butanamide
CID 53285283
N-[(4-chlorophenyl)methyl]-3-(N-methylsulfonylanilino)propanamide
CID 113141459
3-(N-methylsulfonyl-4-propan-2-yloxyanilino)-N-prop-2-enylpropanamide
CID 113145047
N-[(4-chlorophenyl)methyl]-3-(4-propan-2-yloxyphenyl)sulfonylpropanamide
CID 110298420
N-(2-methylpropyl)-3-(N-methylsulfonyl-4-propan-2-yloxyanilino)propanamide
CID 113145049
N,N'-bis[(4-propan-2-yloxyphenyl)methyl]decanediamide
CID 43911135

Frequently Asked Questions

What is the IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide?
The IUPAC name of 4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide (CID 53285359) is 4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide.
What is the SMILES notation for 4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide?
The canonical SMILES for 4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide is CC(C)Oc1ccc(CNC(=O)CCCN(c2ccc(Cl)cc2)S(C)(=O)=O)cc1.
What is the InChIKey of 4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide?
The InChIKey is ILWRCQZKSANRMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-16(2)28-20-12-6-17(7-13-20)15-23-21(25)5-4-14-24(29(3,26)27)19-10-8-18(22)9-11-19/h6-13,16H,4-5,14-15H2,1-3H3,(H,23,25).
What are the key properties of 4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide?
4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide has a molecular weight of 438.98 g/mol, XLogP of 3.99, 10 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-chloro-N-methylsulfonylanilino)-N-[(4-propan-2-yloxyphenyl)methyl]butanamide is sourced from PubChem (CID 53285359), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).