4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine

C40H43ClN4O2S — CID 160816439

IUPAC4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine
SMILESNCCNC1c2ccccc2CCc2ccccc21.O=S(=O)(NCCNC1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O2S.C17H20N2/c24-19-11-13-20(14-12-19)29(27,28)26-16-15-25-23-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)23;18-11-12-19-17-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)17/h1-8,11-14,23,25-26H,9-10,15-16H2;1-8,17,19H,9-12,18H2
InChIKeySEYUOKSMAQVQNW-UHFFFAOYSA-N
MW679.33 g/mol
LogP6.52
Rot. Bonds9

About 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine

4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine (PubChem CID 160816439) has the molecular formula C40H43ClN4O2S and a molecular weight of 679.33 g/mol. Its IUPAC name is 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine.

Molecular Properties

Compound Name4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine
PubChem CID160816439
Molecular FormulaC40H43ClN4O2S
Molecular Weight679.33 g/mol
Exact Mass678.28
IUPAC Name4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine
SMILESNCCNC1c2ccccc2CCc2ccccc21.O=S(=O)(NCCNC1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1
InChIInChI=1S/C23H23ClN2O2S.C17H20N2/c24-19-11-13-20(14-12-19)29(27,28)26-16-15-25-23-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)23;18-11-12-19-17-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)17/h1-8,11-14,23,25-26H,9-10,15-16H2;1-8,17,19H,9-12,18H2
InChIKeySEYUOKSMAQVQNW-UHFFFAOYSA-N
XLogP6.52
TPSA96.25 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms48
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500679.33
LogP ≤ 56.52
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine with MolForge

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Related Compounds

N-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)-N'-[[4-(trifluoromethoxy)phenyl]sulfonimidoyl]ethane-1,2-diamine
CID 166592355
4-chloro-N-[3-(2,3-dihydro-1H-inden-2-yl)propyl]benzenesulfonamide
CID 18921501
4-chloro-N-[(5S,6S)-6-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-5-yl]benzenesulfonamide
CID 20715221
4-chloro-N-[2-(methylamino)ethyl]benzenesulfonamide;hydrochloride
CID 119972887
N-[2-[[(1S)-2,3-dihydro-1H-inden-1-yl]amino]ethyl]pyridine-3-sulfonamide
CID 124514745
N-[2-(cycloheptylamino)ethyl]benzenesulfonamide
CID 78977968
4-chloro-N-[2-(3-hydroxypiperidin-1-yl)ethyl]benzenesulfonamide
CID 57202265
3-[(4-chlorophenyl)sulfonylamino]-N-(3,4-dihydro-2H-thiochromen-4-yl)propanamide
CID 24547813
4-chloro-N-[3-(5,6-dihydropyrimido[4,5-b][1]benzazepin-11-yl)propyl]benzenesulfonamide;3-(2,4,6,12-tetrazatricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-2-yl)propan-1-amine
CID 161411693
2-[2-(benzenesulfonamido)ethylsulfanyl]tricyclo[9.4.0.03,8]pentadeca-1(15),3(8),4,6,11,13-hexaene-5-carboxylic acid
CID 10026942
4-chloro-N-(3-hydroxypropyl)benzenesulfonamide
CID 5127490
N-[[(1R)-2-(benzenesulfonyl)-3,4-dihydro-1H-isoquinolin-1-yl]methyl]benzenesulfonamide
CID 7200732

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine?
The IUPAC name of 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine (CID 160816439) is 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine.
What is the SMILES notation for 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine?
The canonical SMILES for 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine is NCCNC1c2ccccc2CCc2ccccc21.O=S(=O)(NCCNC1c2ccccc2CCc2ccccc21)c1ccc(Cl)cc1.
What is the InChIKey of 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine?
The InChIKey is SEYUOKSMAQVQNW-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H23ClN2O2S.C17H20N2/c24-19-11-13-20(14-12-19)29(27,28)26-16-15-25-23-21-7-3-1-5-17(21)9-10-18-6-2-4-8-22(18)23;18-11-12-19-17-15-7-3-1-5-13(15)9-10-14-6-2-4-8-16(14)17/h1-8,11-14,23,25-26H,9-10,15-16H2;1-8,17,19H,9-12,18H2.
What are the key properties of 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine?
4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine has a molecular weight of 679.33 g/mol, XLogP of 6.52, 9 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[2-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenylamino)ethyl]benzenesulfonamide;N'-(2-tricyclo[9.4.0.03,8]pentadeca-1(15),3,5,7,11,13-hexaenyl)ethane-1,2-diamine is sourced from PubChem (CID 160816439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).