1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea

C14H23N3O3S — CID 36507811

IUPAC1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea
SMILESC[C@H](CCc1ccccc1)NC(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C14H23N3O3S/c1-12(8-9-13-6-4-3-5-7-13)17-14(18)15-10-11-16-21(2,19)20/h3-7,12,16H,8-11H2,1-2H3,(H2,15,17,18)/t12-/m1/s1
InChIKeyMRUNQFLBYLCORZ-GFCCVEGCSA-N
MW313.42 g/mol
LogP0.86
Rot. Bonds8

About 1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea

1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea (PubChem CID 36507811) has the molecular formula C14H23N3O3S and a molecular weight of 313.42 g/mol. Its IUPAC name is 1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea
PubChem CID36507811
Molecular FormulaC14H23N3O3S
Molecular Weight313.42 g/mol
Exact Mass313.15
IUPAC Name1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea
SMILESC[C@H](CCc1ccccc1)NC(=O)NCCNS(C)(=O)=O
InChIInChI=1S/C14H23N3O3S/c1-12(8-9-13-6-4-3-5-7-13)17-14(18)15-10-11-16-21(2,19)20/h3-7,12,16H,8-11H2,1-2H3,(H2,15,17,18)/t12-/m1/s1
InChIKeyMRUNQFLBYLCORZ-GFCCVEGCSA-N
XLogP0.86
TPSA87.30 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.42
LogP ≤ 50.86
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-[2-(4-phenylbutan-2-ylcarbamoylamino)ethoxy]acetic acid
CID 79463522
N-[2-(methanesulfonamido)ethyl]-2-phenylmethoxypropanamide
CID 47028889
2-amino-N-[3-(methanesulfonamido)propyl]-4-phenylbutanamide
CID 106336413
3-(benzenesulfonamido)-N-(4-phenylbutan-2-yl)propanamide
CID 17225917
1-[2-(methylsulfonylmethyl)phenyl]-3-(4-phenylbutan-2-yl)urea
CID 60603578
N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 6933208
N-[2-(3-phenylpropylamino)ethyl]methanesulfonamide
CID 40718580
(2R)-2-amino-N-[2-(methanesulfonamido)ethyl]-2-phenylacetamide
CID 61156610
3-methyl-2-(4-phenylbutan-2-ylcarbamoylamino)butanoic acid
CID 5149828
N,N'-bis[(2S)-4-phenylbutan-2-yl]butanediamide
CID 7409928
2-[methyl(methylsulfonyl)amino]-N-(4-phenylbutan-2-yl)acetamide
CID 43906894
methyl N-[(2S)-4-phenylbutan-2-yl]carbamate
CID 888027

Frequently Asked Questions

What is the IUPAC name of 1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea?
The IUPAC name of 1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea (CID 36507811) is 1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea.
What is the SMILES notation for 1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea?
The canonical SMILES for 1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea is C[C@H](CCc1ccccc1)NC(=O)NCCNS(C)(=O)=O.
What is the InChIKey of 1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea?
The InChIKey is MRUNQFLBYLCORZ-GFCCVEGCSA-N. The full InChI is InChI=1S/C14H23N3O3S/c1-12(8-9-13-6-4-3-5-7-13)17-14(18)15-10-11-16-21(2,19)20/h3-7,12,16H,8-11H2,1-2H3,(H2,15,17,18)/t12-/m1/s1.
What are the key properties of 1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea?
1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea has a molecular weight of 313.42 g/mol, XLogP of 0.86, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-(methanesulfonamido)ethyl]-3-[(2R)-4-phenylbutan-2-yl]urea is sourced from PubChem (CID 36507811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).