N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide

C25H28FN3O2S — CID 27476571

IUPACN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)ccc1F
InChIInChI=1S/C25H28FN3O2S/c1-18-16-22(12-13-23(18)26)32(30,31)27-17-25(20-8-10-21(11-9-20)28(2)3)29-15-14-19-6-4-5-7-24(19)29/h4-13,16,25,27H,14-15,17H2,1-3H3/t25-/m1/s1
InChIKeyUAFVRKYRQVGQSI-RUZDIDTESA-N
MW453.58 g/mol
LogP4.28
Rot. Bonds7

About N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide

N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide (PubChem CID 27476571) has the molecular formula C25H28FN3O2S and a molecular weight of 453.58 g/mol. Its IUPAC name is N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide.

Molecular Properties

Compound NameN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
PubChem CID27476571
Molecular FormulaC25H28FN3O2S
Molecular Weight453.58 g/mol
Exact Mass453.19
IUPAC NameN-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide
SMILESCc1cc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)ccc1F
InChIInChI=1S/C25H28FN3O2S/c1-18-16-22(12-13-23(18)26)32(30,31)27-17-25(20-8-10-21(11-9-20)28(2)3)29-15-14-19-6-4-5-7-24(19)29/h4-13,16,25,27H,14-15,17H2,1-3H3/t25-/m1/s1
InChIKeyUAFVRKYRQVGQSI-RUZDIDTESA-N
XLogP4.28
TPSA52.65 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500453.58
LogP ≤ 54.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-5,6,7,8-tetrahydronaphthalene-2-sulfonamide
CID 27420723
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,3-dihydro-1,4-benzodioxine-6-sulfonamide
CID 20962715
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-2,5-dimethylbenzenesulfonamide
CID 20962721
2,5-dichloro-N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 43956613
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]ethanesulfonamide
CID 20962713
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]methanesulfonamide
CID 7498440
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
CID 7498454
N-[2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]prop-2-yne-1-sulfonamide
CID 43956633
5-chloro-N-[(2R)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]thiophene-2-sulfonamide
CID 26792369
N-[(2S)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-methoxy-3-methylbenzenesulfonamide
CID 27476690
4-chloro-N-[(2R)-2-(3,4-dihydro-1H-isoquinolin-2-yl)-2-[4-(dimethylamino)phenyl]ethyl]benzenesulfonamide
CID 27420650
N-[(2S)-2-[4-(dimethylamino)phenyl]-2-(4-methylpiperazin-1-yl)ethyl]-3,4-dimethylbenzenesulfonamide
CID 7498345

Frequently Asked Questions

What is the IUPAC name of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The IUPAC name of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide (CID 27476571) is N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide.
What is the SMILES notation for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The canonical SMILES for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide is Cc1cc(S(=O)(=O)NC[C@H](c2ccc(N(C)C)cc2)N2CCc3ccccc32)ccc1F.
What is the InChIKey of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide?
The InChIKey is UAFVRKYRQVGQSI-RUZDIDTESA-N. The full InChI is InChI=1S/C25H28FN3O2S/c1-18-16-22(12-13-23(18)26)32(30,31)27-17-25(20-8-10-21(11-9-20)28(2)3)29-15-14-19-6-4-5-7-24(19)29/h4-13,16,25,27H,14-15,17H2,1-3H3/t25-/m1/s1.
What are the key properties of N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide?
N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide has a molecular weight of 453.58 g/mol, XLogP of 4.28, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2S)-2-(2,3-dihydroindol-1-yl)-2-[4-(dimethylamino)phenyl]ethyl]-4-fluoro-3-methylbenzenesulfonamide is sourced from PubChem (CID 27476571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).