2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide

C22H27ClN2O4S — CID 55551733

IUPAC2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-14(2)20(24-21(26)18-8-6-7-9-19(18)23)22(27)25(4)15(3)16-10-12-17(13-11-16)30(5,28)29/h6-15,20H,1-5H3,(H,24,26)
InChIKeySHPNQEUODRKFHD-UHFFFAOYSA-N
MW450.99 g/mol
LogP3.72
Rot. Bonds7

About 2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide

2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide (PubChem CID 55551733) has the molecular formula C22H27ClN2O4S and a molecular weight of 450.99 g/mol. Its IUPAC name is 2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide.

Molecular Properties

Compound Name2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide
PubChem CID55551733
Molecular FormulaC22H27ClN2O4S
Molecular Weight450.99 g/mol
Exact Mass450.14
IUPAC Name2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide
SMILESCC(C)C(NC(=O)c1ccccc1Cl)C(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1
InChIInChI=1S/C22H27ClN2O4S/c1-14(2)20(24-21(26)18-8-6-7-9-19(18)23)22(27)25(4)15(3)16-10-12-17(13-11-16)30(5,28)29/h6-15,20H,1-5H3,(H,24,26)
InChIKeySHPNQEUODRKFHD-UHFFFAOYSA-N
XLogP3.72
TPSA83.55 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500450.99
LogP ≤ 53.72
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(2S)-2-[(2-chlorobenzoyl)amino]-3-methylbutanoate
CID 1248820
2-chloro-N-[(2S)-1-[(2-chlorophenyl)methyl-methylamino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 31146281
2-chloro-N-[(2R)-1-[methyl-[(1S)-1-pyridin-3-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 95625463
2-chloro-N-[(2S)-1-[methyl-[(1R)-1-pyridin-3-ylethyl]amino]-1-oxopropan-2-yl]benzamide
CID 95625466
2-chloro-N-[(1R)-3-[[(1R)-1-(4-methylsulfonylphenyl)ethyl]amino]-3-oxo-1-phenylpropyl]benzamide
CID 41134747
N-[1-(4-chlorophenyl)ethyl]-N-methyl-4-methylsulfonylbenzamide
CID 47023702
N-methyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 75870184
2-chloro-N-[3-methyl-1-oxo-1-(propan-2-ylamino)butan-2-yl]benzamide
CID 74645893
2-chloro-N-[(2S)-1-[ethyl(2-hydroxyethyl)amino]-3-methyl-1-oxobutan-2-yl]benzamide
CID 97191731
(2S)-2-amino-N-methyl-N-[(1S)-1-(4-methylsulfonylphenyl)ethyl]pentanamide
CID 124682679
N-methyl-4-methylsulfonyl-N-[1-(4-methylsulfonylphenyl)ethyl]benzamide
CID 42945819
2-ethoxy-N-[2-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-2-oxoethyl]benzamide
CID 55551379

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide?
The IUPAC name of 2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide (CID 55551733) is 2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide.
What is the SMILES notation for 2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide?
The canonical SMILES for 2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide is CC(C)C(NC(=O)c1ccccc1Cl)C(=O)N(C)C(C)c1ccc(S(C)(=O)=O)cc1.
What is the InChIKey of 2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide?
The InChIKey is SHPNQEUODRKFHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27ClN2O4S/c1-14(2)20(24-21(26)18-8-6-7-9-19(18)23)22(27)25(4)15(3)16-10-12-17(13-11-16)30(5,28)29/h6-15,20H,1-5H3,(H,24,26).
What are the key properties of 2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide?
2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide has a molecular weight of 450.99 g/mol, XLogP of 3.72, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[3-methyl-1-[methyl-[1-(4-methylsulfonylphenyl)ethyl]amino]-1-oxobutan-2-yl]benzamide is sourced from PubChem (CID 55551733), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).