5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide

C25H27ClFN3O2S2 — CID 59701800

IUPAC5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC1C2CCC1Cc1cc(NCCNc3ccc(F)cc3)ccc1C2)c1ccc(Cl)s1
InChIInChI=1S/C25H27ClFN3O2S2/c26-23-9-10-24(33-23)34(31,32)30-25-17-1-2-18(25)14-19-15-22(6-3-16(19)13-17)29-12-11-28-21-7-4-20(27)5-8-21/h3-10,15,17-18,25,28-30H,1-2,11-14H2
InChIKeyVNTYTCVOQAMBBM-UHFFFAOYSA-N
MW520.10 g/mol
LogP5.54
Rot. Bonds8

About 5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide

5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide (PubChem CID 59701800) has the molecular formula C25H27ClFN3O2S2 and a molecular weight of 520.10 g/mol. Its IUPAC name is 5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide.

Molecular Properties

Compound Name5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide
PubChem CID59701800
Molecular FormulaC25H27ClFN3O2S2
Molecular Weight520.10 g/mol
Exact Mass519.12
IUPAC Name5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide
SMILESO=S(=O)(NC1C2CCC1Cc1cc(NCCNc3ccc(F)cc3)ccc1C2)c1ccc(Cl)s1
InChIInChI=1S/C25H27ClFN3O2S2/c26-23-9-10-24(33-23)34(31,32)30-25-17-1-2-18(25)14-19-15-22(6-3-16(19)13-17)29-12-11-28-21-7-4-20(27)5-8-21/h3-10,15,17-18,25,28-30H,1-2,11-14H2
InChIKeyVNTYTCVOQAMBBM-UHFFFAOYSA-N
XLogP5.54
TPSA70.23 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.10
LogP ≤ 55.54
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-chloro-N-[5-[(2-morpholin-4-yl-2-oxoethyl)amino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide
CID 91548286
N-[13-[(5-chlorothiophen-2-yl)sulfonylmethyl]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-3-(4-fluorophenoxy)propanamide
CID 91319248
N-(3-benzylidene-8-bicyclo[3.2.1]octanyl)-5-chlorothiophene-2-sulfonamide
CID 59701874
N-(2-adamantyl)-5-chlorothiophene-2-sulfonamide
CID 22204431
N-[(1S,10R,13R)-13-[(5-chlorothiophen-2-yl)sulfonylamino]-5-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]-2-[[(3S)-1-methyl-2-oxo-5-phenyl-3H-1,4-benzodiazepin-3-yl]amino]acetamide
CID 46830032
5-chloro-N-piperidin-4-ylthiophene-2-sulfonamide
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5-chloro-N-[2-(4-methylsulfonylanilino)ethyl]thiophene-2-sulfonamide
CID 133451579
5-chloro-N-[(1S,3R)-3-hydroxycyclohexyl]thiophene-2-sulfonamide
CID 95984008
5-chloro-N-[(1R)-2-(2,3-dihydro-1H-inden-5-ylamino)-1-phenylethyl]thiophene-2-sulfonamide
CID 2531608
5-chloro-N-pyrrolidin-3-ylthiophene-2-sulfonamide
CID 62380456
N-[5-(3-fluorophenyl)-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]benzenesulfonamide
CID 69301468
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Frequently Asked Questions

What is the IUPAC name of 5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide?
The IUPAC name of 5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide (CID 59701800) is 5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide.
What is the SMILES notation for 5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide?
The canonical SMILES for 5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide is O=S(=O)(NC1C2CCC1Cc1cc(NCCNc3ccc(F)cc3)ccc1C2)c1ccc(Cl)s1.
What is the InChIKey of 5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide?
The InChIKey is VNTYTCVOQAMBBM-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H27ClFN3O2S2/c26-23-9-10-24(33-23)34(31,32)30-25-17-1-2-18(25)14-19-15-22(6-3-16(19)13-17)29-12-11-28-21-7-4-20(27)5-8-21/h3-10,15,17-18,25,28-30H,1-2,11-14H2.
What are the key properties of 5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide?
5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide has a molecular weight of 520.10 g/mol, XLogP of 5.54, 8 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-N-[5-[2-(4-fluoroanilino)ethylamino]-13-tricyclo[8.2.1.03,8]trideca-3(8),4,6-trienyl]thiophene-2-sulfonamide is sourced from PubChem (CID 59701800), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).