(7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

C24H28ClN3O5S — CID 46222669

IUPAC(7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2C[C@@H]3CCCN3C2=O)CC1
InChIInChI=1S/C24H28ClN3O5S/c25-18-5-3-17-13-21(6-4-16(17)12-18)34(32,33)15-22(29)23(30)26-10-7-19(8-11-26)28-14-20-2-1-9-27(20)24(28)31/h3-6,12-13,19-20,22,29H,1-2,7-11,14-15H2/t20-,22+/m0/s1
InChIKeyVHCQMBJRPZWYMB-RBBKRZOGSA-N
MW506.02 g/mol
LogP2.52
Rot. Bonds5

About (7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one

(7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (PubChem CID 46222669) has the molecular formula C24H28ClN3O5S and a molecular weight of 506.02 g/mol. Its IUPAC name is (7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.

Molecular Properties

Compound Name(7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
PubChem CID46222669
Molecular FormulaC24H28ClN3O5S
Molecular Weight506.02 g/mol
Exact Mass505.14
IUPAC Name(7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one
SMILESO=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2C[C@@H]3CCCN3C2=O)CC1
InChIInChI=1S/C24H28ClN3O5S/c25-18-5-3-17-13-21(6-4-16(17)12-18)34(32,33)15-22(29)23(30)26-10-7-19(8-11-26)28-14-20-2-1-9-27(20)24(28)31/h3-6,12-13,19-20,22,29H,1-2,7-11,14-15H2/t20-,22+/m0/s1
InChIKeyVHCQMBJRPZWYMB-RBBKRZOGSA-N
XLogP2.52
TPSA98.23 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms34
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500506.02
LogP ≤ 52.52
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of (7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The IUPAC name of (7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one (CID 46222669) is (7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one.
What is the SMILES notation for (7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The canonical SMILES for (7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is O=C([C@H](O)CS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2C[C@@H]3CCCN3C2=O)CC1.
What is the InChIKey of (7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
The InChIKey is VHCQMBJRPZWYMB-RBBKRZOGSA-N. The full InChI is InChI=1S/C24H28ClN3O5S/c25-18-5-3-17-13-21(6-4-16(17)12-18)34(32,33)15-22(29)23(30)26-10-7-19(8-11-26)28-14-20-2-1-9-27(20)24(28)31/h3-6,12-13,19-20,22,29H,1-2,7-11,14-15H2/t20-,22+/m0/s1.
What are the key properties of (7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one?
(7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one has a molecular weight of 506.02 g/mol, XLogP of 2.52, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (7aS)-2-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-5,6,7,7a-tetrahydro-1H-pyrrolo[1,2-c]imidazol-3-one is sourced from PubChem (CID 46222669), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).