[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]carbamic acid

C26H28ClN5O6S — CID 69444780

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]carbamic acid
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)C(CNC(=O)O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIInChI=1S/C26H28ClN5O6S/c1-16-28-13-22-14-31(26(36)32(16)22)21-6-8-30(9-7-21)24(33)19(12-29-25(34)35)15-39(37,38)23-5-3-17-10-20(27)4-2-18(17)11-23/h2-5,10-11,13,19,21,29H,6-9,12,14-15H2,1H3,(H,34,35)
InChIKeyYWOLCOSAZLCHAN-UHFFFAOYSA-N
MW574.06 g/mol
LogP3.13
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]carbamic 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]carbamic acid (PubChem CID 69444780) has the molecular formula C26H28ClN5O6S and a molecular weight of 574.06 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]carbamic 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]carbamic acid
PubChem CID69444780
Molecular FormulaC26H28ClN5O6S
Molecular Weight574.06 g/mol
Exact Mass573.14
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]carbamic acid
SMILESCc1ncc2n1C(=O)N(C1CCN(C(=O)C(CNC(=O)O)CS(=O)(=O)c3ccc4cc(Cl)ccc4c3)CC1)C2
InChIInChI=1S/C26H28ClN5O6S/c1-16-28-13-22-14-31(26(36)32(16)22)21-6-8-30(9-7-21)24(33)19(12-29-25(34)35)15-39(37,38)23-5-3-17-10-20(27)4-2-18(17)11-23/h2-5,10-11,13,19,21,29H,6-9,12,14-15H2,1H3,(H,34,35)
InChIKeyYWOLCOSAZLCHAN-UHFFFAOYSA-N
XLogP3.13
TPSA141.91 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500574.06
LogP ≤ 53.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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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]carbamic 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]carbamic acid (CID 69444780) 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]carbamic 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]carbamic 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]carbamic acid is Cc1ncc2n1C(=O)N(C1CCN(C(=O)C(CNC(=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]carbamic acid?
The InChIKey is YWOLCOSAZLCHAN-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H28ClN5O6S/c1-16-28-13-22-14-31(26(36)32(16)22)21-6-8-30(9-7-21)24(33)19(12-29-25(34)35)15-39(37,38)23-5-3-17-10-20(27)4-2-18(17)11-23/h2-5,10-11,13,19,21,29H,6-9,12,14-15H2,1H3,(H,34,35).
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]carbamic 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]carbamic acid has a molecular weight of 574.06 g/mol, XLogP of 3.13, 7 rotatable bonds, 2 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]carbamic acid is sourced from PubChem (CID 69444780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).