2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

C23H30N2O3S — CID 133170735

IUPAC2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
SMILESCCC(C(=O)NC1CCCc2ccccc21)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H30N2O3S/c1-5-22(25(29(4,27)28)19-14-16(2)13-17(3)15-19)23(26)24-21-12-8-10-18-9-6-7-11-20(18)21/h6-7,9,11,13-15,21-22H,5,8,10,12H2,1-4H3,(H,24,26)
InChIKeyTXPITHTWSQZYFQ-UHFFFAOYSA-N
MW414.57 g/mol
LogP4.04
Rot. Bonds6

About 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide

2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide (PubChem CID 133170735) has the molecular formula C23H30N2O3S and a molecular weight of 414.57 g/mol. Its IUPAC name is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide.

Molecular Properties

Compound Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
PubChem CID133170735
Molecular FormulaC23H30N2O3S
Molecular Weight414.57 g/mol
Exact Mass414.20
IUPAC Name2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide
SMILESCCC(C(=O)NC1CCCc2ccccc21)N(c1cc(C)cc(C)c1)S(C)(=O)=O
InChIInChI=1S/C23H30N2O3S/c1-5-22(25(29(4,27)28)19-14-16(2)13-17(3)15-19)23(26)24-21-12-8-10-18-9-6-7-11-20(18)21/h6-7,9,11,13-15,21-22H,5,8,10,12H2,1-4H3,(H,24,26)
InChIKeyTXPITHTWSQZYFQ-UHFFFAOYSA-N
XLogP4.04
TPSA66.48 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500414.57
LogP ≤ 54.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 92672083
(2S)-2-(4-ethoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 125044262
(2S)-2-(N-methylsulfonylanilino)-N-[(1R)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 99950852
(2R)-2-(4-ethyl-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 125044122
2-[N-(benzenesulfonyl)-3,5-dimethylanilino]-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]acetamide
CID 92679322
(2R)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 28636778
(2S)-2-(3-methylphenoxy)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]butanamide
CID 28636781
(2S)-2-(3-chloro-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 94018656
2-(3-chloro-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)propanamide
CID 46771192
(2S)-2-(3-methoxy-N-methylsulfonylanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 125044127
(2R)-2-(N-methylsulfonyl-4-phenoxyanilino)-N-[(1S)-1,2,3,4-tetrahydronaphthalen-1-yl]propanamide
CID 93486213
(2S)-2-propan-2-ylsulfonyl-N-[(5S)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]propanamide
CID 94809577

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The IUPAC name of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide (CID 133170735) is 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide.
What is the SMILES notation for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The canonical SMILES for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide is CCC(C(=O)NC1CCCc2ccccc21)N(c1cc(C)cc(C)c1)S(C)(=O)=O.
What is the InChIKey of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
The InChIKey is TXPITHTWSQZYFQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H30N2O3S/c1-5-22(25(29(4,27)28)19-14-16(2)13-17(3)15-19)23(26)24-21-12-8-10-18-9-6-7-11-20(18)21/h6-7,9,11,13-15,21-22H,5,8,10,12H2,1-4H3,(H,24,26).
What are the key properties of 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide?
2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide has a molecular weight of 414.57 g/mol, XLogP of 4.04, 6 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dimethyl-N-methylsulfonylanilino)-N-(1,2,3,4-tetrahydronaphthalen-1-yl)butanamide is sourced from PubChem (CID 133170735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).