N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide

C28H28FN7O2S — CID 164899540

IUPACN-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3cc4cnc(NC5CCCNC5)nc4n4cc(C)nc34)c(F)c2)cc1
InChIInChI=1S/C28H28FN7O2S/c1-17-5-8-22(9-6-17)39(37,38)35-20-7-10-23(25(29)13-20)24-12-19-14-31-28(33-21-4-3-11-30-15-21)34-26(19)36-16-18(2)32-27(24)36/h5-10,12-14,16,21,30,35H,3-4,11,15H2,1-2H3,(H,31,33,34)
InChIKeyUVABDHNHYZSVRS-UHFFFAOYSA-N
MW545.64 g/mol
LogP4.67
Rot. Bonds6

About N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide

N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide (PubChem CID 164899540) has the molecular formula C28H28FN7O2S and a molecular weight of 545.64 g/mol. Its IUPAC name is N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide
PubChem CID164899540
Molecular FormulaC28H28FN7O2S
Molecular Weight545.64 g/mol
Exact Mass545.20
IUPAC NameN-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide
SMILESCc1ccc(S(=O)(=O)Nc2ccc(-c3cc4cnc(NC5CCCNC5)nc4n4cc(C)nc34)c(F)c2)cc1
InChIInChI=1S/C28H28FN7O2S/c1-17-5-8-22(9-6-17)39(37,38)35-20-7-10-23(25(29)13-20)24-12-19-14-31-28(33-21-4-3-11-30-15-21)34-26(19)36-16-18(2)32-27(24)36/h5-10,12-14,16,21,30,35H,3-4,11,15H2,1-2H3,(H,31,33,34)
InChIKeyUVABDHNHYZSVRS-UHFFFAOYSA-N
XLogP4.67
TPSA113.31 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500545.64
LogP ≤ 54.67
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

Analyze N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide with MolForge

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Related Compounds

N-[2-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]propane-1-sulfonamide
CID 164899542
6-[4-(5-methylthiophen-2-yl)-2-(trifluoromethyl)phenyl]-2-[4-(piperidin-3-ylamino)anilino]-8-propan-2-ylpyrido[2,3-d]pyrimidin-7-one
CID 90213069
6-[2-chloro-4-(3-methylpyrazin-2-yl)phenyl]-8-ethyl-2-(piperidin-3-ylamino)pyrido[2,3-d]pyrimidin-7-one
CID 71558367
N-(1H-indazol-6-yl)-4-[[4-piperidin-1-yl-6-(piperidin-3-ylamino)-1,3,5-triazin-2-yl]amino]benzenesulfonamide
CID 58865718
2-fluoro-4-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide
CID 124625901
2-fluoro-5-methyl-N-[(3S)-piperidin-3-yl]benzenesulfonamide;hydrochloride
CID 120716722
N-[3-fluoro-4-(6-methyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)phenyl]-4-methylbenzenesulfonamide
CID 90114318
5-ethyl-4-(5-methyl-1H-indol-3-yl)-N-[(3S)-piperidin-3-yl]pyrimidin-2-amine
CID 162663968
N-[4-(cyclopentylamino)phenyl]-4-methylbenzenesulfonamide
CID 70598205
3-[(4-methylphenyl)sulfamoyl]-N-piperidin-3-ylbenzamide
CID 119427455
6-methyl-N-piperidin-3-ylpyridazine-3-sulfonamide
CID 71638755
4-N-(3-dimethylphosphorylphenyl)-2-N-piperidin-3-yl-5-(trifluoromethyl)pyrimidine-2,4-diamine
CID 171102683

Frequently Asked Questions

What is the IUPAC name of N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide?
The IUPAC name of N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide (CID 164899540) is N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide.
What is the SMILES notation for N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide?
The canonical SMILES for N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide is Cc1ccc(S(=O)(=O)Nc2ccc(-c3cc4cnc(NC5CCCNC5)nc4n4cc(C)nc34)c(F)c2)cc1.
What is the InChIKey of N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide?
The InChIKey is UVABDHNHYZSVRS-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H28FN7O2S/c1-17-5-8-22(9-6-17)39(37,38)35-20-7-10-23(25(29)13-20)24-12-19-14-31-28(33-21-4-3-11-30-15-21)34-26(19)36-16-18(2)32-27(24)36/h5-10,12-14,16,21,30,35H,3-4,11,15H2,1-2H3,(H,31,33,34).
What are the key properties of N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide?
N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide has a molecular weight of 545.64 g/mol, XLogP of 4.67, 6 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-fluoro-4-[4-methyl-12-(piperidin-3-ylamino)-2,5,11,13-tetrazatricyclo[7.4.0.02,6]trideca-1(13),3,5,7,9,11-hexaen-7-yl]phenyl]-4-methylbenzenesulfonamide is sourced from PubChem (CID 164899540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).