4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile

C35H42N4O2S — CID 175631607

IUPAC4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(N3C4C(CC5NC6CCCCC6C54)C4CC5NC6CCCCC6C5C43)cc2)cc1
InChIInChI=1S/C35H42N4O2S/c36-19-20-9-13-22(14-10-20)42(40,41)23-15-11-21(12-16-23)39-34-26(17-30-32(34)24-5-1-3-7-28(24)37-30)27-18-31-33(35(27)39)25-6-2-4-8-29(25)38-31/h9-16,24-35,37-38H,1-8,17-18H2
InChIKeyKTWBISIGBDCHNB-UHFFFAOYSA-N
MW582.81 g/mol
LogP5.28
Rot. Bonds3

About 4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile

4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile (PubChem CID 175631607) has the molecular formula C35H42N4O2S and a molecular weight of 582.81 g/mol. Its IUPAC name is 4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile.

Molecular Properties

Compound Name4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile
PubChem CID175631607
Molecular FormulaC35H42N4O2S
Molecular Weight582.81 g/mol
Exact Mass582.30
IUPAC Name4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile
SMILESN#Cc1ccc(S(=O)(=O)c2ccc(N3C4C(CC5NC6CCCCC6C54)C4CC5NC6CCCCC6C5C43)cc2)cc1
InChIInChI=1S/C35H42N4O2S/c36-19-20-9-13-22(14-10-20)42(40,41)23-15-11-21(12-16-23)39-34-26(17-30-32(34)24-5-1-3-7-28(24)37-30)27-18-31-33(35(27)39)25-6-2-4-8-29(25)38-31/h9-16,24-35,37-38H,1-8,17-18H2
InChIKeyKTWBISIGBDCHNB-UHFFFAOYSA-N
XLogP5.28
TPSA85.23 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms42
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.81
LogP ≤ 55.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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Related Compounds

4-[4-[8-[14-[4-(4-cyanophenyl)sulfonylphenyl]-25-phenyl-5,14,25-triazaheptacyclo[13.11.0.02,13.04,12.06,11.018,26.019,24]hexacosa-1(15),2(13),3,5,7,9,11,16,18(26),19(24),20,22-dodecaen-21-yl]-5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl]phenyl]sulfonylbenzonitrile
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Frequently Asked Questions

What is the IUPAC name of 4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile?
The IUPAC name of 4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile (CID 175631607) is 4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile.
What is the SMILES notation for 4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile?
The canonical SMILES for 4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile is N#Cc1ccc(S(=O)(=O)c2ccc(N3C4C(CC5NC6CCCCC6C54)C4CC5NC6CCCCC6C5C43)cc2)cc1.
What is the InChIKey of 4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile?
The InChIKey is KTWBISIGBDCHNB-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42N4O2S/c36-19-20-9-13-22(14-10-20)42(40,41)23-15-11-21(12-16-23)39-34-26(17-30-32(34)24-5-1-3-7-28(24)37-30)27-18-31-33(35(27)39)25-6-2-4-8-29(25)38-31/h9-16,24-35,37-38H,1-8,17-18H2.
What are the key properties of 4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile?
4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile has a molecular weight of 582.81 g/mol, XLogP of 5.28, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[4-(5,14,23-triazaheptacyclo[13.10.0.02,13.04,12.06,11.016,24.017,22]pentacosan-14-yl)phenyl]sulfonylbenzonitrile is sourced from PubChem (CID 175631607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).