1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide

C16H20ClN3O2S — CID 19844827

IUPAC1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide
SMILESCCCc1ccc(CN(Cc2cncnc2)S(=O)(=O)CCl)cc1
InChIInChI=1S/C16H20ClN3O2S/c1-2-3-14-4-6-15(7-5-14)10-20(23(21,22)12-17)11-16-8-18-13-19-9-16/h4-9,13H,2-3,10-12H2,1H3
InChIKeyYYOGSYURGPSSNI-UHFFFAOYSA-N
MW353.88 g/mol
LogP2.96
Rot. Bonds8

About 1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide

1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide (PubChem CID 19844827) has the molecular formula C16H20ClN3O2S and a molecular weight of 353.88 g/mol. Its IUPAC name is 1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide.

Molecular Properties

Compound Name1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide
PubChem CID19844827
Molecular FormulaC16H20ClN3O2S
Molecular Weight353.88 g/mol
Exact Mass353.10
IUPAC Name1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide
SMILESCCCc1ccc(CN(Cc2cncnc2)S(=O)(=O)CCl)cc1
InChIInChI=1S/C16H20ClN3O2S/c1-2-3-14-4-6-15(7-5-14)10-20(23(21,22)12-17)11-16-8-18-13-19-9-16/h4-9,13H,2-3,10-12H2,1H3
InChIKeyYYOGSYURGPSSNI-UHFFFAOYSA-N
XLogP2.96
TPSA63.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500353.88
LogP ≤ 52.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

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Related Compounds

N,N-dibenzyl-1-chloromethanesulfonamide
CID 63666157
1-chloro-N-[(4-cyanophenyl)methyl]-N-propylmethanesulfonamide
CID 63666805
5-(4-propylphenyl)pyrimidine
CID 89220429
1-chloro-N-[(4-ethylphenyl)methyl]-N-methylmethanesulfonamide
CID 63663852
N-ethyl-N-(pyridin-3-ylmethyl)ethanesulfonamide
CID 174517903
N,N-dibenzylpropane-1-sulfonamide
CID 60642874
1-(3-chloropropylsulfonyl)-4-propylbenzene
CID 93189173
4-propyl-N-(pyridin-3-ylmethyl)-N-(2-thiophen-2-ylethyl)benzenesulfonamide
CID 121084971
chloro-dimethyl-(4-propylphenyl)silane
CID 139705151
3-chloro-N-[(4-methylphenyl)methyl]-N-propylpropane-1-sulfonamide
CID 54877398
N-[(4-propylphenyl)-pyrimidin-5-ylmethyl]propan-1-amine
CID 102923416
3-hydroxy-N-methyl-N-[(4-propylphenyl)methyl]propanamide
CID 115139143

Frequently Asked Questions

What is the IUPAC name of 1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide?
The IUPAC name of 1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide (CID 19844827) is 1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide.
What is the SMILES notation for 1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide?
The canonical SMILES for 1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide is CCCc1ccc(CN(Cc2cncnc2)S(=O)(=O)CCl)cc1.
What is the InChIKey of 1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide?
The InChIKey is YYOGSYURGPSSNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H20ClN3O2S/c1-2-3-14-4-6-15(7-5-14)10-20(23(21,22)12-17)11-16-8-18-13-19-9-16/h4-9,13H,2-3,10-12H2,1H3.
What are the key properties of 1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide?
1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide has a molecular weight of 353.88 g/mol, XLogP of 2.96, 8 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-N-[(4-propylphenyl)methyl]-N-(pyrimidin-5-ylmethyl)methanesulfonamide is sourced from PubChem (CID 19844827), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).