N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride

C25H30ClN3O2S — CID 67085076

IUPACN-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4cccc(NC5CCCC5)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C25H29N3O2S.ClH/c1-28-23-12-10-20(15-21(23)25-22-11-9-18(27-22)14-24(25)28)31(29,30)19-8-4-7-17(13-19)26-16-5-2-3-6-16;/h4,7-8,10,12-13,15-16,18,22,26-27H,2-3,5-6,9,11,14H2,1H3;1H
InChIKeyFAIWTUWCVGYZPO-UHFFFAOYSA-N
MW472.05 g/mol
LogP5.14
Rot. Bonds4

About N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride

N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride (PubChem CID 67085076) has the molecular formula C25H30ClN3O2S and a molecular weight of 472.05 g/mol. Its IUPAC name is N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride.

Molecular Properties

Compound NameN-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride
PubChem CID67085076
Molecular FormulaC25H30ClN3O2S
Molecular Weight472.05 g/mol
Exact Mass471.17
IUPAC NameN-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride
SMILESCl.Cn1c2c(c3cc(S(=O)(=O)c4cccc(NC5CCCC5)c4)ccc31)C1CCC(C2)N1
InChIInChI=1S/C25H29N3O2S.ClH/c1-28-23-12-10-20(15-21(23)25-22-11-9-18(27-22)14-24(25)28)31(29,30)19-8-4-7-17(13-19)26-16-5-2-3-6-16;/h4,7-8,10,12-13,15-16,18,22,26-27H,2-3,5-6,9,11,14H2,1H3;1H
InChIKeyFAIWTUWCVGYZPO-UHFFFAOYSA-N
XLogP5.14
TPSA63.13 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.05
LogP ≤ 55.14
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride?
The IUPAC name of N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride (CID 67085076) is N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride.
What is the SMILES notation for N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride?
The canonical SMILES for N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride is Cl.Cn1c2c(c3cc(S(=O)(=O)c4cccc(NC5CCCC5)c4)ccc31)C1CCC(C2)N1.
What is the InChIKey of N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride?
The InChIKey is FAIWTUWCVGYZPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H29N3O2S.ClH/c1-28-23-12-10-20(15-21(23)25-22-11-9-18(27-22)14-24(25)28)31(29,30)19-8-4-7-17(13-19)26-16-5-2-3-6-16;/h4,7-8,10,12-13,15-16,18,22,26-27H,2-3,5-6,9,11,14H2,1H3;1H.
What are the key properties of N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride?
N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride has a molecular weight of 472.05 g/mol, XLogP of 5.14, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-cyclopentyl-3-[(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-5-yl)sulfonyl]aniline;hydrochloride is sourced from PubChem (CID 67085076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).