[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

C21H27ClN2O4S — CID 22955870

IUPAC[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)CCl)c2ccccc2)c(C)c1
InChIInChI=1S/C21H27ClN2O4S/c1-4-24(5-2)18-11-12-19(16(3)13-18)23-21(25)28-20(14-29(26,27)15-22)17-9-7-6-8-10-17/h6-13,20H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyYXLBCYUKIBWNGL-UHFFFAOYSA-N
MW438.98 g/mol
LogP4.74
Rot. Bonds9

About [2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate

[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (PubChem CID 22955870) has the molecular formula C21H27ClN2O4S and a molecular weight of 438.98 g/mol. Its IUPAC name is [2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.

Molecular Properties

Compound Name[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
PubChem CID22955870
Molecular FormulaC21H27ClN2O4S
Molecular Weight438.98 g/mol
Exact Mass438.14
IUPAC Name[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
SMILESCCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)CCl)c2ccccc2)c(C)c1
InChIInChI=1S/C21H27ClN2O4S/c1-4-24(5-2)18-11-12-19(16(3)13-18)23-21(25)28-20(14-29(26,27)15-22)17-9-7-6-8-10-17/h6-13,20H,4-5,14-15H2,1-3H3,(H,23,25)
InChIKeyYXLBCYUKIBWNGL-UHFFFAOYSA-N
XLogP4.74
TPSA75.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500438.98
LogP ≤ 54.74
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

[2-(benzenesulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22086014
(2-cyano-1-phenylethyl) N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948519
S-[3-(chloromethylsulfonyl)-1,1,1-trifluoropropan-2-yl] N-[4-(diethylamino)-2-methylphenyl]carbamothioate
CID 142101897
1-[2-(chloromethylsulfonyl)-1-(4-chlorophenyl)ethyl]-3-[4-(diethylamino)-2-methylphenyl]urea
CID 142102028
methyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 113098982
2-benzylsulfonylethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22948513
1-[4-(methanesulfonamido)phenyl]ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22955785
1-(4-butan-2-ylphenyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 23514727
1-(4-methoxyphenyl)ethyl N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22889588
[3-[[2-[[4-(diethylamino)-2-methylphenyl]carbamoyloxy]-3,3,3-trifluoropropyl]sulfonylmethylsulfonyl]-1,1,1-trifluoropropan-2-yl] 2-[4-(diethylamino)-2-methylphenyl]acetate
CID 22085974
N-[4-(diethylamino)-2-methylphenyl]-N'-(1-phenylethyl)propanediamide
CID 108946023
(1,1,1-trichloro-3-pyrimidin-4-ylsulfonylpropan-2-yl) N-[4-(diethylamino)-2-methylphenyl]carbamate
CID 22964730

Frequently Asked Questions

What is the IUPAC name of [2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The IUPAC name of [2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate (CID 22955870) is [2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate.
What is the SMILES notation for [2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The canonical SMILES for [2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is CCN(CC)c1ccc(NC(=O)OC(CS(=O)(=O)CCl)c2ccccc2)c(C)c1.
What is the InChIKey of [2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
The InChIKey is YXLBCYUKIBWNGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H27ClN2O4S/c1-4-24(5-2)18-11-12-19(16(3)13-18)23-21(25)28-20(14-29(26,27)15-22)17-9-7-6-8-10-17/h6-13,20H,4-5,14-15H2,1-3H3,(H,23,25).
What are the key properties of [2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate?
[2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate has a molecular weight of 438.98 g/mol, XLogP of 4.74, 9 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(chloromethylsulfonyl)-1-phenylethyl] N-[4-(diethylamino)-2-methylphenyl]carbamate is sourced from PubChem (CID 22955870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).