benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

C20H22Cl2N2O5S — CID 55786621

IUPACbenzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCS(=O)(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2N2O5S/c1-30(27,28)10-9-18(24-20(26)29-13-14-5-3-2-4-6-14)19(25)23-12-15-7-8-16(21)11-17(15)22/h2-8,11,18H,9-10,12-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyKIJXKBNQDAKYNX-UHFFFAOYSA-N
MW473.38 g/mol
LogP3.34
Rot. Bonds9

About benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate

benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (PubChem CID 55786621) has the molecular formula C20H22Cl2N2O5S and a molecular weight of 473.38 g/mol. Its IUPAC name is benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.

Molecular Properties

Compound Namebenzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
PubChem CID55786621
Molecular FormulaC20H22Cl2N2O5S
Molecular Weight473.38 g/mol
Exact Mass472.06
IUPAC Namebenzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
SMILESCS(=O)(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl
InChIInChI=1S/C20H22Cl2N2O5S/c1-30(27,28)10-9-18(24-20(26)29-13-14-5-3-2-4-6-14)19(25)23-12-15-7-8-16(21)11-17(15)22/h2-8,11,18H,9-10,12-13H2,1H3,(H,23,25)(H,24,26)
InChIKeyKIJXKBNQDAKYNX-UHFFFAOYSA-N
XLogP3.34
TPSA101.57 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500473.38
LogP ≤ 53.34
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

benzyl N-[1-[[4-(2-methylpropanoylamino)phenyl]methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55794362
benzyl N-[1-[(3-methyl-2-phenylbutyl)amino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55850207
benzyl N-[4-methylsulfonyl-1-oxo-1-[(1-phenylcyclopentyl)methylamino]butan-2-yl]carbamate
CID 55700199
benzyl N-[4-methylsulfonyl-1-oxo-1-(1,3-thiazol-2-ylamino)butan-2-yl]carbamate
CID 55787359
(4S)-5-(benzylamino)-4-[[2-(2,4-dichlorophenyl)acetyl]amino]-5-oxopentanoic acid
CID 177371450
benzyl N-[1-[2-[2-(3,4-dimethylphenoxy)acetyl]hydrazinyl]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55913891
benzyl N-[(2S)-3-amino-1-(benzylamino)-1-oxopropan-2-yl]carbamate
CID 24854322
benzyl N-[1-(benzylamino)-1-oxo-3-phenylpropan-2-yl]carbamate
CID 4805903
4-chloro-N-[4-methylsulfonyl-1-(naphthalen-1-ylmethylamino)-1-oxobutan-2-yl]benzamide
CID 112817006
benzyl N-[(3S)-5-methyl-1-methylsulfonylhexan-3-yl]carbamate
CID 70795374
benzyl N-[1-[4-(azepan-1-yl)anilino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate
CID 55791663
ethyl (4S)-5-[(2-ethoxy-2-oxoethyl)amino]-5-oxo-4-(phenylmethoxycarbonylamino)pentanoate
CID 102461717

Frequently Asked Questions

What is the IUPAC name of benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The IUPAC name of benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate (CID 55786621) is benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate.
What is the SMILES notation for benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The canonical SMILES for benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is CS(=O)(=O)CCC(NC(=O)OCc1ccccc1)C(=O)NCc1ccc(Cl)cc1Cl.
What is the InChIKey of benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
The InChIKey is KIJXKBNQDAKYNX-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H22Cl2N2O5S/c1-30(27,28)10-9-18(24-20(26)29-13-14-5-3-2-4-6-14)19(25)23-12-15-7-8-16(21)11-17(15)22/h2-8,11,18H,9-10,12-13H2,1H3,(H,23,25)(H,24,26).
What are the key properties of benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate?
benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate has a molecular weight of 473.38 g/mol, XLogP of 3.34, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for benzyl N-[1-[(2,4-dichlorophenyl)methylamino]-4-methylsulfonyl-1-oxobutan-2-yl]carbamate is sourced from PubChem (CID 55786621), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).