1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea

C15H21N3O4S — CID 102563639

IUPAC1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea
SMILESCOCCC(C)NC(=O)Nc1ccc(S(=O)(=O)C(C)C#N)cc1
InChIInChI=1S/C15H21N3O4S/c1-11(8-9-22-3)17-15(19)18-13-4-6-14(7-5-13)23(20,21)12(2)10-16/h4-7,11-12H,8-9H2,1-3H3,(H2,17,18,19)
InChIKeyBFTRRBWASIQYNP-UHFFFAOYSA-N
MW339.42 g/mol
LogP1.92
Rot. Bonds7

About 1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea

1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea (PubChem CID 102563639) has the molecular formula C15H21N3O4S and a molecular weight of 339.42 g/mol. Its IUPAC name is 1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea.

Molecular Properties

Compound Name1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea
PubChem CID102563639
Molecular FormulaC15H21N3O4S
Molecular Weight339.42 g/mol
Exact Mass339.13
IUPAC Name1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea
SMILESCOCCC(C)NC(=O)Nc1ccc(S(=O)(=O)C(C)C#N)cc1
InChIInChI=1S/C15H21N3O4S/c1-11(8-9-22-3)17-15(19)18-13-4-6-14(7-5-13)23(20,21)12(2)10-16/h4-7,11-12H,8-9H2,1-3H3,(H2,17,18,19)
InChIKeyBFTRRBWASIQYNP-UHFFFAOYSA-N
XLogP1.92
TPSA108.29 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500339.42
LogP ≤ 51.92
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[(1R)-1-cyanoethyl]sulfonylphenyl]-3-[(2R)-4-methoxybutan-2-yl]urea
CID 99800160
1-[4-(1-aminoethyl)phenyl]-3-(4-methoxybutan-2-yl)urea
CID 64606150
1-(4-chlorophenyl)-3-[(2S)-4-methoxybutan-2-yl]urea
CID 124872443
1-[(2S)-1-methoxypropan-2-yl]-3-(4-methylsulfonylphenyl)urea
CID 94820739
4-[[4-(1-cyanoethylsulfonyl)phenyl]carbamoylamino]-4-methylpentanoic acid
CID 122091461
4-[[(2S)-1-methoxypropan-2-yl]carbamoylamino]-N-methylbenzamide
CID 94811602
1-(4-methoxyphenyl)-3-[(2S)-4-methylsulfonylbutan-2-yl]urea
CID 70988210
1-butan-2-yl-3-[4-(2-methoxyethoxy)phenyl]urea
CID 47202620
1-[(2R)-1-aminopropan-2-yl]-3-(4-cyanophenyl)urea
CID 104877168
1-[5-(dimethylsulfamoyl)-2-fluorophenyl]-3-(4-methoxybutan-2-yl)urea
CID 56806689
1-[4-(dimethylsulfamoyl)phenyl]-3-(4-hydroxybutan-2-yl)urea
CID 146089010
1-(2-methoxyethoxymethyl)-3-(4-sulfamoylphenyl)urea
CID 108894310

Frequently Asked Questions

What is the IUPAC name of 1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea?
The IUPAC name of 1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea (CID 102563639) is 1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea.
What is the SMILES notation for 1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea?
The canonical SMILES for 1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea is COCCC(C)NC(=O)Nc1ccc(S(=O)(=O)C(C)C#N)cc1.
What is the InChIKey of 1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea?
The InChIKey is BFTRRBWASIQYNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H21N3O4S/c1-11(8-9-22-3)17-15(19)18-13-4-6-14(7-5-13)23(20,21)12(2)10-16/h4-7,11-12H,8-9H2,1-3H3,(H2,17,18,19).
What are the key properties of 1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea?
1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea has a molecular weight of 339.42 g/mol, XLogP of 1.92, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-(1-cyanoethylsulfonyl)phenyl]-3-(4-methoxybutan-2-yl)urea is sourced from PubChem (CID 102563639), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).