N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

C30H38N6O3S — CID 57398441

IUPACN-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESC[C@H](O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2)CC1
InChIInChI=1S/C30H38N6O3S/c1-21(37)20-35-16-14-23(15-17-35)22-8-10-25(11-9-22)32-29-31-19-26-12-13-28(36(26)33-29)24-6-5-7-27(18-24)40(38,39)34-30(2,3)4/h5-13,18-19,21,23,34,37H,14-17,20H2,1-4H3,(H,32,33)/t21-/m0/s1
InChIKeyZVEIHLPLPNRAHW-NRFANRHFSA-N
MW562.74 g/mol
LogP4.78
Rot. Bonds8

About N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide

N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (PubChem CID 57398441) has the molecular formula C30H38N6O3S and a molecular weight of 562.74 g/mol. Its IUPAC name is N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.

Molecular Properties

Compound NameN-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
PubChem CID57398441
Molecular FormulaC30H38N6O3S
Molecular Weight562.74 g/mol
Exact Mass562.27
IUPAC NameN-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide
SMILESC[C@H](O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2)CC1
InChIInChI=1S/C30H38N6O3S/c1-21(37)20-35-16-14-23(15-17-35)22-8-10-25(11-9-22)32-29-31-19-26-12-13-28(36(26)33-29)24-6-5-7-27(18-24)40(38,39)34-30(2,3)4/h5-13,18-19,21,23,34,37H,14-17,20H2,1-4H3,(H,32,33)/t21-/m0/s1
InChIKeyZVEIHLPLPNRAHW-NRFANRHFSA-N
XLogP4.78
TPSA111.86 Ų
H-Bond Donors3
H-Bond Acceptors8
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500562.74
LogP ≤ 54.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 108

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Frequently Asked Questions

What is the IUPAC name of N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The IUPAC name of N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide (CID 57398441) is N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide.
What is the SMILES notation for N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The canonical SMILES for N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is C[C@H](O)CN1CCC(c2ccc(Nc3ncc4ccc(-c5cccc(S(=O)(=O)NC(C)(C)C)c5)n4n3)cc2)CC1.
What is the InChIKey of N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
The InChIKey is ZVEIHLPLPNRAHW-NRFANRHFSA-N. The full InChI is InChI=1S/C30H38N6O3S/c1-21(37)20-35-16-14-23(15-17-35)22-8-10-25(11-9-22)32-29-31-19-26-12-13-28(36(26)33-29)24-6-5-7-27(18-24)40(38,39)34-30(2,3)4/h5-13,18-19,21,23,34,37H,14-17,20H2,1-4H3,(H,32,33)/t21-/m0/s1.
What are the key properties of N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide?
N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide has a molecular weight of 562.74 g/mol, XLogP of 4.78, 8 rotatable bonds, 3 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for N-tert-butyl-3-[2-[4-[1-[(2S)-2-hydroxypropyl]piperidin-4-yl]anilino]pyrrolo[2,1-f][1,2,4]triazin-7-yl]benzenesulfonamide is sourced from PubChem (CID 57398441), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).