1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea

C15H24N2O3S — CID 95156784

IUPAC1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@H](C)NC(=O)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H24N2O3S/c1-12(2)13(3)17-15(18)16-10-7-11-21(19,20)14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H2,16,17,18)/t13-/m0/s1
InChIKeyGPPNCEWPXRAFOW-ZDUSSCGKSA-N
MW312.43 g/mol
LogP2.19
Rot. Bonds7

About 1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea

1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea (PubChem CID 95156784) has the molecular formula C15H24N2O3S and a molecular weight of 312.43 g/mol. Its IUPAC name is 1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea.

Molecular Properties

Compound Name1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea
PubChem CID95156784
Molecular FormulaC15H24N2O3S
Molecular Weight312.43 g/mol
Exact Mass312.15
IUPAC Name1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea
SMILESCC(C)[C@H](C)NC(=O)NCCCS(=O)(=O)c1ccccc1
InChIInChI=1S/C15H24N2O3S/c1-12(2)13(3)17-15(18)16-10-7-11-21(19,20)14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H2,16,17,18)/t13-/m0/s1
InChIKeyGPPNCEWPXRAFOW-ZDUSSCGKSA-N
XLogP2.19
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.43
LogP ≤ 52.19
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-[3-(benzenesulfonyl)propyl]-3-[1-(5,6,7,8-tetrahydronaphthalen-2-yl)ethyl]urea
CID 60592691
1-[3-(benzenesulfonyl)propyl]-3-(2-methyl-3-pyrrolidin-1-ylpropyl)urea
CID 86851357
N-[2-(benzenesulfonyl)ethyl]-2-methylpropanamide
CID 21034169
2-amino-N-[3-(benzenesulfonyl)propyl]-2-(4-methylphenyl)acetamide;hydrochloride
CID 120667950
N-[3-(4-phenylsulfanylphenyl)sulfonylpropyl]acetamide
CID 141033299
4-amino-N-[3-(benzenesulfonyl)propyl]-3-methoxybutanamide;hydrochloride
CID 120590590
1-[3-(benzenesulfonyl)propyl]-3-(1-benzylpiperidin-4-yl)urea
CID 60592524
(2R)-2-[3-(benzenesulfonyl)propanoylamino]-3-methylbutanoic acid
CID 79009473
3-[3-(benzenesulfonyl)propyl]-2-benzyl-1,1-dimethylguanidine
CID 111085375
1-[3-(benzenesulfonyl)propyl]-3-(3-ethoxy-4-methylpentyl)-2-methylguanidine
CID 111718082
1-(4-methylphenyl)sulfonyl-3-[3-(4-methylphenyl)sulfonylpropyl]urea
CID 157413928
1-[3-(benzenesulfonyl)propyl]-3-ethyl-2-(2-phenylpropyl)guanidine;hydroiodide
CID 111342448

Frequently Asked Questions

What is the IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea?
The IUPAC name of 1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea (CID 95156784) is 1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea.
What is the SMILES notation for 1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea?
The canonical SMILES for 1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea is CC(C)[C@H](C)NC(=O)NCCCS(=O)(=O)c1ccccc1.
What is the InChIKey of 1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea?
The InChIKey is GPPNCEWPXRAFOW-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H24N2O3S/c1-12(2)13(3)17-15(18)16-10-7-11-21(19,20)14-8-5-4-6-9-14/h4-6,8-9,12-13H,7,10-11H2,1-3H3,(H2,16,17,18)/t13-/m0/s1.
What are the key properties of 1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea?
1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea has a molecular weight of 312.43 g/mol, XLogP of 2.19, 7 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(benzenesulfonyl)propyl]-3-[(2S)-3-methylbutan-2-yl]urea is sourced from PubChem (CID 95156784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).