3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea

C16H27N3O3S — CID 167922181

IUPAC3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea
SMILESC[C@@H](c1ccncc1)N(C)C(=O)NCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H27N3O3S/c1-13(14-7-10-17-11-8-14)19(5)15(20)18-9-6-12-23(21,22)16(2,3)4/h7-8,10-11,13H,6,9,12H2,1-5H3,(H,18,20)/t13-/m0/s1
InChIKeyHPCDIJSIAJJSMD-ZDUSSCGKSA-N
MW341.48 g/mol
LogP2.39
Rot. Bonds6

About 3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea

3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea (PubChem CID 167922181) has the molecular formula C16H27N3O3S and a molecular weight of 341.48 g/mol. Its IUPAC name is 3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea.

Molecular Properties

Compound Name3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea
PubChem CID167922181
Molecular FormulaC16H27N3O3S
Molecular Weight341.48 g/mol
Exact Mass341.18
IUPAC Name3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea
SMILESC[C@@H](c1ccncc1)N(C)C(=O)NCCCS(=O)(=O)C(C)(C)C
InChIInChI=1S/C16H27N3O3S/c1-13(14-7-10-17-11-8-14)19(5)15(20)18-9-6-12-23(21,22)16(2,3)4/h7-8,10-11,13H,6,9,12H2,1-5H3,(H,18,20)/t13-/m0/s1
InChIKeyHPCDIJSIAJJSMD-ZDUSSCGKSA-N
XLogP2.39
TPSA79.37 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.48
LogP ≤ 52.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-methyl-3-[3-(pyridin-3-ylamino)propyl]-1-(1-pyridin-4-ylethyl)urea
CID 122569143
3-butyl-1-methyl-1-(1-phenylethyl)urea
CID 102439407
3-butyl-1-[1-(4-chlorophenyl)ethyl]-1-methylurea
CID 113221619
tert-butyl N-methyl-N-(1-pyridin-4-ylethyl)carbamate
CID 63789575
3-chloro-N,2,2-trimethyl-N-(1-pyridin-4-ylethyl)propanamide
CID 63665480
2-amino-N-methyl-4-methylsulfonyl-N-(1-pyridin-4-ylethyl)butanamide
CID 60962966
3-[2-(4-fluorophenoxy)propyl]-1-methyl-1-(1-pyridin-4-ylethyl)urea
CID 71869776
2-amino-N,2-dimethyl-N-(1-pyridin-4-ylethyl)butanamide
CID 79804986
N-methyl-2-(propan-2-ylamino)-N-(1-pyridin-4-ylethyl)acetamide
CID 54874161
(2S)-2-amino-N,3,3-trimethyl-N-(1-pyridin-4-ylethyl)butanamide
CID 61163259
2-amino-N,2-dimethyl-N-(1-pyridin-4-ylethyl)pentanamide
CID 54874185
2-methyl-4-[methyl(1-pyridin-4-ylethyl)amino]-4-oxo-2-propan-2-ylbutanoic acid
CID 60950477

Frequently Asked Questions

What is the IUPAC name of 3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea?
The IUPAC name of 3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea (CID 167922181) is 3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea.
What is the SMILES notation for 3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea?
The canonical SMILES for 3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea is C[C@@H](c1ccncc1)N(C)C(=O)NCCCS(=O)(=O)C(C)(C)C.
What is the InChIKey of 3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea?
The InChIKey is HPCDIJSIAJJSMD-ZDUSSCGKSA-N. The full InChI is InChI=1S/C16H27N3O3S/c1-13(14-7-10-17-11-8-14)19(5)15(20)18-9-6-12-23(21,22)16(2,3)4/h7-8,10-11,13H,6,9,12H2,1-5H3,(H,18,20)/t13-/m0/s1.
What are the key properties of 3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea?
3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea has a molecular weight of 341.48 g/mol, XLogP of 2.39, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-tert-butylsulfonylpropyl)-1-methyl-1-[(1S)-1-pyridin-4-ylethyl]urea is sourced from PubChem (CID 167922181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).