3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride

C28H31Cl3N4O3S — CID 66854005

IUPAC3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCc3nc4ccccn4c3C2)CC1
InChIInChI=1S/C28H29ClN4O3S.2ClH/c29-22-6-4-21-18-24(7-5-20(21)17-22)37(35,36)16-11-28(34)31-13-8-23(9-14-31)32-15-10-25-26(19-32)33-12-2-1-3-27(33)30-25;;/h1-7,12,17-18,23H,8-11,13-16,19H2;2*1H
InChIKeyNFIDTWOTGWHHCC-UHFFFAOYSA-N
MW610.01 g/mol
LogP5.20
Rot. Bonds5

About 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride

3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride (PubChem CID 66854005) has the molecular formula C28H31Cl3N4O3S and a molecular weight of 610.01 g/mol. Its IUPAC name is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride.

Molecular Properties

Compound Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride
PubChem CID66854005
Molecular FormulaC28H31Cl3N4O3S
Molecular Weight610.01 g/mol
Exact Mass608.12
IUPAC Name3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride
SMILESCl.Cl.O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCc3nc4ccccn4c3C2)CC1
InChIInChI=1S/C28H29ClN4O3S.2ClH/c29-22-6-4-21-18-24(7-5-20(21)17-22)37(35,36)16-11-28(34)31-13-8-23(9-14-31)32-15-10-25-26(19-32)33-12-2-1-3-27(33)30-25;;/h1-7,12,17-18,23H,8-11,13-16,19H2;2*1H
InChIKeyNFIDTWOTGWHHCC-UHFFFAOYSA-N
XLogP5.20
TPSA74.99 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500610.01
LogP ≤ 55.20
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
The IUPAC name of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride (CID 66854005) is 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride.
What is the SMILES notation for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
The canonical SMILES for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride is Cl.Cl.O=C(CCS(=O)(=O)c1ccc2cc(Cl)ccc2c1)N1CCC(N2CCc3nc4ccccn4c3C2)CC1.
What is the InChIKey of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
The InChIKey is NFIDTWOTGWHHCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H29ClN4O3S.2ClH/c29-22-6-4-21-18-24(7-5-20(21)17-22)37(35,36)16-11-28(34)31-13-8-23(9-14-31)32-15-10-25-26(19-32)33-12-2-1-3-27(33)30-25;;/h1-7,12,17-18,23H,8-11,13-16,19H2;2*1H.
What are the key properties of 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride?
3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride has a molecular weight of 610.01 g/mol, XLogP of 5.20, 5 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6-chloronaphthalen-2-yl)sulfonyl-1-[4-(1,4,8-triazatricyclo[7.4.0.02,7]trideca-2(7),8,10,12-tetraen-4-yl)piperidin-1-yl]propan-1-one;dihydrochloride is sourced from PubChem (CID 66854005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).