4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide

C23H29ClN2O3S — CID 133190834

IUPAC4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
SMILESCC(NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H29ClN2O3S/c1-17(19-13-12-18-7-3-4-8-20(18)15-19)25-23(27)11-6-14-26(30(2,28)29)22-10-5-9-21(24)16-22/h5,9-10,12-13,15-17H,3-4,6-8,11,14H2,1-2H3,(H,25,27)
InChIKeyRHEWGQASPZBTJY-UHFFFAOYSA-N
MW449.02 g/mol
LogP4.64
Rot. Bonds8

About 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide

4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide (PubChem CID 133190834) has the molecular formula C23H29ClN2O3S and a molecular weight of 449.02 g/mol. Its IUPAC name is 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide.

Molecular Properties

Compound Name4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
PubChem CID133190834
Molecular FormulaC23H29ClN2O3S
Molecular Weight449.02 g/mol
Exact Mass448.16
IUPAC Name4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
SMILESCC(NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2
InChIInChI=1S/C23H29ClN2O3S/c1-17(19-13-12-18-7-3-4-8-20(18)15-19)25-23(27)11-6-14-26(30(2,28)29)22-10-5-9-21(24)16-22/h5,9-10,12-13,15-17H,3-4,6-8,11,14H2,1-2H3,(H,25,27)
InChIKeyRHEWGQASPZBTJY-UHFFFAOYSA-N
XLogP4.64
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.02
LogP ≤ 54.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(4-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190835
N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]-4-(3-methoxy-N-methylsulfonylanilino)butanamide
CID 125087258
4-(2,5-dichloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190655
4-(4-methoxy-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190913
4-(3-chloro-4-methoxy-N-methylsulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]butanamide
CID 125078061
4-(3-methyl-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)propyl]butanamide
CID 133191616
3-(3-chloro-N-methylsulfonylanilino)-N-(1-phenylethyl)propanamide
CID 113143785
2-(3-chloro-N-(4-methylphenyl)sulfonylanilino)-N-[(1R)-1-(2,3-dihydro-1H-inden-5-yl)ethyl]acetamide
CID 125084381
4-(3-chloro-N-methylsulfonylanilino)-N-(2-methylpropyl)butanamide
CID 53285441
4-(3-methyl-N-methylsulfonylanilino)-N-[(1R)-1-(4-methylphenyl)ethyl]butanamide
CID 99131737
4-(2-methyl-N-methylsulfonyl-5-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide
CID 133190928
2-(N-methylsulfonyl-3-nitroanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]acetamide
CID 133188208

Frequently Asked Questions

What is the IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
The IUPAC name of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide (CID 133190834) is 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide.
What is the SMILES notation for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
The canonical SMILES for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide is CC(NC(=O)CCCN(c1cccc(Cl)c1)S(C)(=O)=O)c1ccc2c(c1)CCCC2.
What is the InChIKey of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
The InChIKey is RHEWGQASPZBTJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H29ClN2O3S/c1-17(19-13-12-18-7-3-4-8-20(18)15-19)25-23(27)11-6-14-26(30(2,28)29)22-10-5-9-21(24)16-22/h5,9-10,12-13,15-17H,3-4,6-8,11,14H2,1-2H3,(H,25,27).
What are the key properties of 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide?
4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide has a molecular weight of 449.02 g/mol, XLogP of 4.64, 8 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-chloro-N-methylsulfonylanilino)-N-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]butanamide is sourced from PubChem (CID 133190834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).