6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

C18H23N3O5S — CID 110285970

IUPAC6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C18H23N3O5S/c1-12-6-9-20(10-7-12)17(22)15-3-2-8-21(15)27(24,25)13-4-5-14-16(11-13)26-18(23)19-14/h4-5,11-12,15H,2-3,6-10H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyNEPQSPOZPADEBV-HNNXBMFYSA-N
MW393.47 g/mol
LogP1.53
Rot. Bonds3

About 6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one

6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (PubChem CID 110285970) has the molecular formula C18H23N3O5S and a molecular weight of 393.47 g/mol. Its IUPAC name is 6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
PubChem CID110285970
Molecular FormulaC18H23N3O5S
Molecular Weight393.47 g/mol
Exact Mass393.14
IUPAC Name6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one
SMILESCC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1
InChIInChI=1S/C18H23N3O5S/c1-12-6-9-20(10-7-12)17(22)15-3-2-8-21(15)27(24,25)13-4-5-14-16(11-13)26-18(23)19-14/h4-5,11-12,15H,2-3,6-10H2,1H3,(H,19,23)/t15-/m0/s1
InChIKeyNEPQSPOZPADEBV-HNNXBMFYSA-N
XLogP1.53
TPSA103.69 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.47
LogP ≤ 51.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one (CID 110285970) is 6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is CC1CCN(C(=O)[C@@H]2CCCN2S(=O)(=O)c2ccc3[nH]c(=O)oc3c2)CC1.
What is the InChIKey of 6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
The InChIKey is NEPQSPOZPADEBV-HNNXBMFYSA-N. The full InChI is InChI=1S/C18H23N3O5S/c1-12-6-9-20(10-7-12)17(22)15-3-2-8-21(15)27(24,25)13-4-5-14-16(11-13)26-18(23)19-14/h4-5,11-12,15H,2-3,6-10H2,1H3,(H,19,23)/t15-/m0/s1.
What are the key properties of 6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one?
6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one has a molecular weight of 393.47 g/mol, XLogP of 1.53, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(2S)-2-(4-methylpiperidine-1-carbonyl)pyrrolidin-1-yl]sulfonyl-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 110285970), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).