6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one

C25H27ClN4O5S — CID 10007203

IUPAC6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one
SMILESCc1nc(C)n2c1CN(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2=O
InChIInChI=1S/C25H27ClN4O5S/c1-15-22-13-29(25(33)30(22)16(2)27-15)20-7-9-28(10-8-20)24(32)23(31)14-36(34,35)21-6-4-17-11-19(26)5-3-18(17)12-21/h3-6,11-12,20,23,31H,7-10,13-14H2,1-2H3/t23-/m1/s1
InChIKeyUTADGZQRALMUKQ-HSZRJFAPSA-N
MW531.03 g/mol
LogP2.92
Rot. Bonds5

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

6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one (PubChem CID 10007203) has the molecular formula C25H27ClN4O5S and a molecular weight of 531.03 g/mol. Its IUPAC name is 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one.

Molecular Properties

Compound Name6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one
PubChem CID10007203
Molecular FormulaC25H27ClN4O5S
Molecular Weight531.03 g/mol
Exact Mass530.14
IUPAC Name6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one
SMILESCc1nc(C)n2c1CN(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2=O
InChIInChI=1S/C25H27ClN4O5S/c1-15-22-13-29(25(33)30(22)16(2)27-15)20-7-9-28(10-8-20)24(32)23(31)14-36(34,35)21-6-4-17-11-19(26)5-3-18(17)12-21/h3-6,11-12,20,23,31H,7-10,13-14H2,1-2H3/t23-/m1/s1
InChIKeyUTADGZQRALMUKQ-HSZRJFAPSA-N
XLogP2.92
TPSA112.81 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500531.03
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one?
The IUPAC name of 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one (CID 10007203) is 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one.
What is the SMILES notation for 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one?
The canonical SMILES for 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one is Cc1nc(C)n2c1CN(C1CCN(C(=O)[C@H](O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2=O.
What is the InChIKey of 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one?
The InChIKey is UTADGZQRALMUKQ-HSZRJFAPSA-N. The full InChI is InChI=1S/C25H27ClN4O5S/c1-15-22-13-29(25(33)30(22)16(2)27-15)20-7-9-28(10-8-20)24(32)23(31)14-36(34,35)21-6-4-17-11-19(26)5-3-18(17)12-21/h3-6,11-12,20,23,31H,7-10,13-14H2,1-2H3/t23-/m1/s1.
What are the key properties of 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one?
6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one has a molecular weight of 531.03 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[1-[(2S)-3-(6-chloronaphthalen-2-yl)sulfonyl-2-hydroxypropanoyl]piperidin-4-yl]-1,3-dimethyl-7H-imidazo[1,5-c]imidazol-5-one is sourced from PubChem (CID 10007203), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).