1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea

C17H27N3O4S — CID 97096225

IUPAC1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCC[C@@H](CS(=O)(=O)c1ccccc1)NC(=O)NCCN1CCOCC1
InChIInChI=1S/C17H27N3O4S/c1-2-15(14-25(22,23)16-6-4-3-5-7-16)19-17(21)18-8-9-20-10-12-24-13-11-20/h3-7,15H,2,8-14H2,1H3,(H2,18,19,21)/t15-/m0/s1
InChIKeyJAYCPOKYVMZMPQ-HNNXBMFYSA-N
MW369.49 g/mol
LogP0.87
Rot. Bonds8

About 1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea

1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea (PubChem CID 97096225) has the molecular formula C17H27N3O4S and a molecular weight of 369.49 g/mol. Its IUPAC name is 1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea.

Molecular Properties

Compound Name1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea
PubChem CID97096225
Molecular FormulaC17H27N3O4S
Molecular Weight369.49 g/mol
Exact Mass369.17
IUPAC Name1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea
SMILESCC[C@@H](CS(=O)(=O)c1ccccc1)NC(=O)NCCN1CCOCC1
InChIInChI=1S/C17H27N3O4S/c1-2-15(14-25(22,23)16-6-4-3-5-7-16)19-17(21)18-8-9-20-10-12-24-13-11-20/h3-7,15H,2,8-14H2,1H3,(H2,18,19,21)/t15-/m0/s1
InChIKeyJAYCPOKYVMZMPQ-HNNXBMFYSA-N
XLogP0.87
TPSA87.74 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500369.49
LogP ≤ 50.87
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The IUPAC name of 1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea (CID 97096225) is 1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea.
What is the SMILES notation for 1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The canonical SMILES for 1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea is CC[C@@H](CS(=O)(=O)c1ccccc1)NC(=O)NCCN1CCOCC1.
What is the InChIKey of 1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea?
The InChIKey is JAYCPOKYVMZMPQ-HNNXBMFYSA-N. The full InChI is InChI=1S/C17H27N3O4S/c1-2-15(14-25(22,23)16-6-4-3-5-7-16)19-17(21)18-8-9-20-10-12-24-13-11-20/h3-7,15H,2,8-14H2,1H3,(H2,18,19,21)/t15-/m0/s1.
What are the key properties of 1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea?
1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea has a molecular weight of 369.49 g/mol, XLogP of 0.87, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-1-(benzenesulfonyl)butan-2-yl]-3-(2-morpholin-4-ylethyl)urea is sourced from PubChem (CID 97096225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).