6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine

C33H41N5O4S2 — CID 11828354

IUPAC6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine
SMILESO=S(=O)(Nc1ccc2c(c1)-c1nc3c(cc1CC2)CCc1ccc(NS(=O)(=O)NC2CCCCC2)cc1-3)NC1CCCCC1
InChIInChI=1S/C33H41N5O4S2/c39-43(40,35-26-7-3-1-4-8-26)37-28-17-15-22-11-13-24-19-25-14-12-23-16-18-29(21-31(23)33(25)34-32(24)30(22)20-28)38-44(41,42)36-27-9-5-2-6-10-27/h15-21,26-27,35-38H,1-14H2
InChIKeyBRUXKJLKLWMZTQ-UHFFFAOYSA-N
MW635.86 g/mol
LogP5.77
Rot. Bonds8

About 6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine

6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine (PubChem CID 11828354) has the molecular formula C33H41N5O4S2 and a molecular weight of 635.86 g/mol. Its IUPAC name is 6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine.

Molecular Properties

Compound Name6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine
PubChem CID11828354
Molecular FormulaC33H41N5O4S2
Molecular Weight635.86 g/mol
Exact Mass635.26
IUPAC Name6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine
SMILESO=S(=O)(Nc1ccc2c(c1)-c1nc3c(cc1CC2)CCc1ccc(NS(=O)(=O)NC2CCCCC2)cc1-3)NC1CCCCC1
InChIInChI=1S/C33H41N5O4S2/c39-43(40,35-26-7-3-1-4-8-26)37-28-17-15-22-11-13-24-19-25-14-12-23-16-18-29(21-31(23)33(25)34-32(24)30(22)20-28)38-44(41,42)36-27-9-5-2-6-10-27/h15-21,26-27,35-38H,1-14H2
InChIKeyBRUXKJLKLWMZTQ-UHFFFAOYSA-N
XLogP5.77
TPSA129.29 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500635.86
LogP ≤ 55.77
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Analyze 6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine with MolForge

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Frequently Asked Questions

What is the IUPAC name of 6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine?
The IUPAC name of 6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine (CID 11828354) is 6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine.
What is the SMILES notation for 6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine?
The canonical SMILES for 6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine is O=S(=O)(Nc1ccc2c(c1)-c1nc3c(cc1CC2)CCc1ccc(NS(=O)(=O)NC2CCCCC2)cc1-3)NC1CCCCC1.
What is the InChIKey of 6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine?
The InChIKey is BRUXKJLKLWMZTQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C33H41N5O4S2/c39-43(40,35-26-7-3-1-4-8-26)37-28-17-15-22-11-13-24-19-25-14-12-23-16-18-29(21-31(23)33(25)34-32(24)30(22)20-28)38-44(41,42)36-27-9-5-2-6-10-27/h15-21,26-27,35-38H,1-14H2.
What are the key properties of 6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine?
6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine has a molecular weight of 635.86 g/mol, XLogP of 5.77, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 6-N,20-N-bis(cyclohexylsulfamoyl)-2-azapentacyclo[12.8.0.03,12.04,9.017,22]docosa-1,3(12),4(9),5,7,13,17(22),18,20-nonaene-6,20-diamine is sourced from PubChem (CID 11828354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).