4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide

C21H27ClN2O5S2 — CID 133165481

IUPAC4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O5S2/c1-15-7-10-18(22)14-20(15)24(31(4,28)29)13-5-6-21(25)23-16(2)17-8-11-19(12-9-17)30(3,26)27/h7-12,14,16H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyHPNUIDTZDPCGBE-UHFFFAOYSA-N
MW487.04 g/mol
LogP3.48
Rot. Bonds9

About 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (PubChem CID 133165481) has the molecular formula C21H27ClN2O5S2 and a molecular weight of 487.04 g/mol. Its IUPAC name is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.

Molecular Properties

Compound Name4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
PubChem CID133165481
Molecular FormulaC21H27ClN2O5S2
Molecular Weight487.04 g/mol
Exact Mass486.10
IUPAC Name4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
SMILESCc1ccc(Cl)cc1N(CCCC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O
InChIInChI=1S/C21H27ClN2O5S2/c1-15-7-10-18(22)14-20(15)24(31(4,28)29)13-5-6-21(25)23-16(2)17-8-11-19(12-9-17)30(3,26)27/h7-12,14,16H,5-6,13H2,1-4H3,(H,23,25)
InChIKeyHPNUIDTZDPCGBE-UHFFFAOYSA-N
XLogP3.48
TPSA100.62 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.04
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methoxyphenyl)ethyl]butanamide
CID 43904618
4-(2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide
CID 133165749
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1,4-benzodioxin-6-yl)ethyl]butanamide
CID 125063442
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(4-methylphenyl)ethyl]butanamide
CID 43905455
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(2,5-dimethylphenyl)ethyl]butanamide
CID 99130770
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1S)-1-(4-fluorophenyl)ethyl]butanamide
CID 92685083
4-(2,5-dimethyl-N-methylsulfonylanilino)-N-[(1R)-1-phenylethyl]butanamide
CID 21173577
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[(R)-(4-methylphenyl)-phenylmethyl]butanamide
CID 93486320
N-tert-butyl-4-(5-chloro-2-methyl-N-methylsulfonylanilino)butanamide
CID 53280894
N-[1-(4-fluorophenyl)ethyl]-4-(2-methyl-N-methylsulfonyl-5-nitroanilino)butanamide
CID 132671348
4-(4-chloro-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131677
2-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-ethylphenyl)ethyl]acetamide
CID 133166334

Frequently Asked Questions

What is the IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The IUPAC name of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide (CID 133165481) is 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide.
What is the SMILES notation for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The canonical SMILES for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is Cc1ccc(Cl)cc1N(CCCC(=O)NC(C)c1ccc(S(C)(=O)=O)cc1)S(C)(=O)=O.
What is the InChIKey of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
The InChIKey is HPNUIDTZDPCGBE-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O5S2/c1-15-7-10-18(22)14-20(15)24(31(4,28)29)13-5-6-21(25)23-16(2)17-8-11-19(12-9-17)30(3,26)27/h7-12,14,16H,5-6,13H2,1-4H3,(H,23,25).
What are the key properties of 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide?
4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide has a molecular weight of 487.04 g/mol, XLogP of 3.48, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-chloro-2-methyl-N-methylsulfonylanilino)-N-[1-(4-methylsulfonylphenyl)ethyl]butanamide is sourced from PubChem (CID 133165481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).