[2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid

C27H30ClN5O6S — CID 66852742

IUPAC[2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)C(CN(C)C(=O)O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIInChI=1S/C27H30ClN5O6S/c1-17-29-13-23-15-32(26(35)33(17)23)22-7-9-31(10-8-22)25(34)20(14-30(2)27(36)37)16-40(38,39)24-6-4-18-11-21(28)5-3-19(18)12-24/h3-6,11-13,20,22H,7-10,14-16H2,1-2H3,(H,36,37)
InChIKeySQVVFJCIQGIAAG-UHFFFAOYSA-N
MW588.09 g/mol
LogP3.47
Rot. Bonds7

About [2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid

[2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid (PubChem CID 66852742) has the molecular formula C27H30ClN5O6S and a molecular weight of 588.09 g/mol. Its IUPAC name is [2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid.

Molecular Properties

Compound Name[2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid
PubChem CID66852742
Molecular FormulaC27H30ClN5O6S
Molecular Weight588.09 g/mol
Exact Mass587.16
IUPAC Name[2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)C(CN(C)C(=O)O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIInChI=1S/C27H30ClN5O6S/c1-17-29-13-23-15-32(26(35)33(17)23)22-7-9-31(10-8-22)25(34)20(14-30(2)27(36)37)16-40(38,39)24-6-4-18-11-21(28)5-3-19(18)12-24/h3-6,11-13,20,22H,7-10,14-16H2,1-2H3,(H,36,37)
InChIKeySQVVFJCIQGIAAG-UHFFFAOYSA-N
XLogP3.47
TPSA133.12 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500588.09
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze [2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid with MolForge

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Related Compounds

(S)-2-(1-(3-(6-chloronaphthalen-2-ylsulfonyl)-2-hydroxypropanoyl)piperidin-4-yl)-5-methyl-1H-imidazo[1,5-c]imidazol-3(2H)-one
CID 46196561
2-(1-(3-(6-chloronaphthalen-2-ylsulfonyl)propanoyl)piperidin-4-yl)-5-methyl-1H-imidazo[1,5-c]imidazol-3(2H)-one
CID 9935746
1-{3-[(6-Chloro-2-naphthyl)sulfonyl]propanoyl}-4-(1-methyl-1H-imidazol-5-yl)piperidine
CID 24881194
1-{3-[(6-Chloronaphthalen-2-yl)sulfonyl]propanoyl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperidine
CID 24881255
3-(1-{3-[(6-Chloronaphthalen-2-yl)sulfonyl]propanoyl}piperidin-4-yl)-5,6,7,8-tetrahydroimidazo[1,2-a]pyridine
CID 24882254
1-{3-[(6-Chloronaphthalen-2-yl)sulfonyl]propanoyl}-4-(2-methyl-1H-imidazol-4-yl)piperidine
CID 24882255
1-{3-[(6-Chloronaphthalen-2-yl)sulfonyl]propanoyl}-4-(1,2-dimethyl-1H-imidazol-5-yl)piperidine
CID 24882256
2-(1-{3-[(6-Chloronaphthalen-2-yl)sulfonyl]propanoyl}piperidin-4-yl)-5,7-dimethyl-1,2-dihydro-3H-imidazo[1,5-c]imidazol-3-one
CID 9983994
2-(1-(3-(6-chloronaphthalen-2-ylsulfonyl)propanoyl)piperidin-4-yl)-5-(hydroxymethyl)-1H-imidazo[1,5-c]imidazol-3(2H)-one
CID 10324263
1-{3-[(6-Chloronaphthalen-2-yl)sulfonyl]propanoyl}-4-[(2-methyl-1H-imidazol-1-yl)methyl]piperidine
CID 24881188
1-{3-[(6-Chloronaphthalen-2-yl)sulfonyl]propanoyl}-4-[3-(2-methyl-1H-imidazol-1-yl)propyl]piperidine
CID 24881190
1-{3-[(6-Chloronaphthalen-2-yl)sulfonyl]propanoyl}-4-[2-(2-methyl-1H-imidazol-1-yl)ethyl]piperazine
CID 24881191

Frequently Asked Questions

What is the IUPAC name of [2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid?
The IUPAC name of [2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid (CID 66852742) is [2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid.
What is the SMILES notation for [2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid?
The canonical SMILES for [2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid is Cc1ncc2n1C(=O)N(C1CCN(C(=O)C(CN(C)C(=O)O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2.
What is the InChIKey of [2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid?
The InChIKey is SQVVFJCIQGIAAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H30ClN5O6S/c1-17-29-13-23-15-32(26(35)33(17)23)22-7-9-31(10-8-22)25(34)20(14-30(2)27(36)37)16-40(38,39)24-6-4-18-11-21(28)5-3-19(18)12-24/h3-6,11-13,20,22H,7-10,14-16H2,1-2H3,(H,36,37).
What are the key properties of [2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid?
[2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid has a molecular weight of 588.09 g/mol, XLogP of 3.47, 7 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for [2-[(6-chloronaphthalen-2-yl)sulfonylmethyl]-3-[4-(3-methyl-5-oxo-7H-imidazo[1,5-c]imidazol-6-yl)piperidin-1-yl]-3-oxopropyl]-methylcarbamic acid is sourced from PubChem (CID 66852742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).