1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea

C17H26N2O3S — CID 110775358

IUPAC1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea
SMILESCC(C)(C)NC(=O)NCc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)19-16(20)18-12-13-8-10-15(11-9-13)23(21,22)14-6-4-5-7-14/h8-11,14H,4-7,12H2,1-3H3,(H2,18,19,20)
InChIKeyOILYXTPKSWIWGT-UHFFFAOYSA-N
MW338.47 g/mol
LogP3.00
Rot. Bonds4

About 1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea

1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea (PubChem CID 110775358) has the molecular formula C17H26N2O3S and a molecular weight of 338.47 g/mol. Its IUPAC name is 1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea.

Molecular Properties

Compound Name1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea
PubChem CID110775358
Molecular FormulaC17H26N2O3S
Molecular Weight338.47 g/mol
Exact Mass338.17
IUPAC Name1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea
SMILESCC(C)(C)NC(=O)NCc1ccc(S(=O)(=O)C2CCCC2)cc1
InChIInChI=1S/C17H26N2O3S/c1-17(2,3)19-16(20)18-12-13-8-10-15(11-9-13)23(21,22)14-6-4-5-7-14/h8-11,14H,4-7,12H2,1-3H3,(H2,18,19,20)
InChIKeyOILYXTPKSWIWGT-UHFFFAOYSA-N
XLogP3.00
TPSA75.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.47
LogP ≤ 53.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-tert-butyl-3-[[4-(hydroxymethyl)phenyl]methyl]urea
CID 108896929
1-tert-butyl-3-[(4-fluorophenyl)methyl]urea
CID 59397344
1-[(4-chlorophenyl)methyl]-3-(4-cyclopropylsulfonylphenyl)urea
CID 156824669
N-[2-(4-cyclopentylsulfonylphenyl)ethyl]-2-methylpropanamide
CID 110790732
methyl N-[2-(4-cyclopentylsulfonylphenyl)ethyl]carbamate
CID 110790737
N-(1-amino-2-methylpropan-2-yl)-4-cyclopentylsulfonylbenzamide
CID 119523127
4-cycloheptylsulfonylbenzoic acid
CID 82925823
1-cyclopentylsulfonyl-4-pentylbenzene
CID 173140440
1-(4-cyclopentylsulfonylphenyl)-3-(2-methylprop-2-enyl)urea
CID 86802266
1-tert-butyl-3-[[4-(2-methoxyethoxy)phenyl]methyl]urea
CID 110774966
N-[2-(4-cyclopentylsulfonylphenyl)ethyl]ethanesulfonamide
CID 110790741
1-(3H-benzimidazol-5-ylmethyl)-3-tert-butylurea
CID 110775445

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea?
The IUPAC name of 1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea (CID 110775358) is 1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea.
What is the SMILES notation for 1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea?
The canonical SMILES for 1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea is CC(C)(C)NC(=O)NCc1ccc(S(=O)(=O)C2CCCC2)cc1.
What is the InChIKey of 1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea?
The InChIKey is OILYXTPKSWIWGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O3S/c1-17(2,3)19-16(20)18-12-13-8-10-15(11-9-13)23(21,22)14-6-4-5-7-14/h8-11,14H,4-7,12H2,1-3H3,(H2,18,19,20).
What are the key properties of 1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea?
1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea has a molecular weight of 338.47 g/mol, XLogP of 3.00, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-3-[(4-cyclopentylsulfonylphenyl)methyl]urea is sourced from PubChem (CID 110775358), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).