1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea

C15H19ClN2O3S — CID 100691019

IUPAC1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@H](NC(=O)NCc1ccc(S(C)(=O)=O)c(Cl)c1)C(C)C
InChIInChI=1S/C15H19ClN2O3S/c1-5-13(10(2)3)18-15(19)17-9-11-6-7-14(12(16)8-11)22(4,20)21/h1,6-8,10,13H,9H2,2-4H3,(H2,17,18,19)/t13-/m0/s1
InChIKeyBAEFVTGWWWSCCQ-ZDUSSCGKSA-N
MW342.85 g/mol
LogP2.20
Rot. Bonds5

About 1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea

1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea (PubChem CID 100691019) has the molecular formula C15H19ClN2O3S and a molecular weight of 342.85 g/mol. Its IUPAC name is 1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea.

Molecular Properties

Compound Name1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
PubChem CID100691019
Molecular FormulaC15H19ClN2O3S
Molecular Weight342.85 g/mol
Exact Mass342.08
IUPAC Name1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea
SMILESC#C[C@H](NC(=O)NCc1ccc(S(C)(=O)=O)c(Cl)c1)C(C)C
InChIInChI=1S/C15H19ClN2O3S/c1-5-13(10(2)3)18-15(19)17-9-11-6-7-14(12(16)8-11)22(4,20)21/h1,6-8,10,13H,9H2,2-4H3,(H2,17,18,19)/t13-/m0/s1
InChIKeyBAEFVTGWWWSCCQ-ZDUSSCGKSA-N
XLogP2.20
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.85
LogP ≤ 52.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[(3,4-dichlorophenyl)methylcarbamoylamino]propanamide
CID 69169188
N-[(3-chloro-4-methylsulfonylphenyl)methyl]-1-methyl-2-oxopiperidine-4-carboxamide
CID 136536148
(2S)-2-[(3-chloro-4-fluorophenyl)methylcarbamoylamino]-3-methylbutanoic acid
CID 62533440
2-[(3,4-difluorophenyl)methylcarbamoylamino]propanoic acid
CID 54967577
2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 3655603
(2S)-2-[(4-sulfamoylphenyl)methylcarbamoylamino]propanoic acid
CID 939163
1-[(2S)-4-methylsulfonylbutan-2-yl]-3-(naphthalen-2-ylmethyl)urea
CID 97227616
1-[(3-chloro-4-fluorophenyl)methyl]-3-(1-hydroxybutan-2-yl)urea
CID 110922317
1-[(3-chloro-4-fluorophenyl)methyl]-3-(2-hydroxy-3,3-dimethylbutyl)urea
CID 111338386
(2S)-2-[(4-methylphenyl)methylcarbamoylamino]propanoic acid
CID 5423731
1-[(3-fluoro-4-methylphenyl)methyl]-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
CID 97227118
(2S)-2-[(3,4-difluorophenyl)methylcarbamoylamino]-3-methylbutanamide
CID 119059639

Frequently Asked Questions

What is the IUPAC name of 1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The IUPAC name of 1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea (CID 100691019) is 1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea.
What is the SMILES notation for 1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The canonical SMILES for 1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea is C#C[C@H](NC(=O)NCc1ccc(S(C)(=O)=O)c(Cl)c1)C(C)C.
What is the InChIKey of 1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
The InChIKey is BAEFVTGWWWSCCQ-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H19ClN2O3S/c1-5-13(10(2)3)18-15(19)17-9-11-6-7-14(12(16)8-11)22(4,20)21/h1,6-8,10,13H,9H2,2-4H3,(H2,17,18,19)/t13-/m0/s1.
What are the key properties of 1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea?
1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea has a molecular weight of 342.85 g/mol, XLogP of 2.20, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-chloro-4-methylsulfonylphenyl)methyl]-3-[(3R)-4-methylpent-1-yn-3-yl]urea is sourced from PubChem (CID 100691019), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).